CID 16130160

S2(dc)28

Structural Information

Molecular Formula
C252H337N84O112P27S54
SMILES
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=S)(OC3CC(OC3COP(=S)(OC4CC(OC4COP(=S)(OC5CC(OC5COP(=S)(OC6CC(OC6COP(=S)(OC7CC(OC7COP(=S)(OC8CC(OC8COP(=S)(OC9CC(OC9COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1CO)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)O
InChI
InChI=1S/C252H337N84O112P27S54/c253-169-1-29-309(225(339)281-169)197-57-113(338)142(395-197)86-367-449(476,477)423-115-59-199(311-31-3-171(255)283-227(311)341)397-144(115)88-369-451(480,481)425-117-61-201(313-33-5-173(257)285-229(313)343)399-146(117)90-371-453(484,485)427-119-63-203(315-35-7-175(259)287-231(315)345)401-148(119)92-373-455(488,489)429-121-65-205(317-37-9-177(261)289-233(317)347)403-150(121)94-375-457(492,493)431-123-67-207(319-39-11-179(263)291-235(319)349)405-152(123)96-377-459(496,497)433-125-69-209(321-41-13-181(265)293-237(321)351)407-154(125)98-379-461(500,501)435-127-71-211(323-43-15-183(267)295-239(323)353)409-156(127)100-381-463(504,505)437-129-73-213(325-45-17-185(269)297-241(325)355)411-158(129)102-383-465(508,509)439-131-75-215(327-47-19-187(271)299-243(327)357)413-160(131)104-385-467(512,513)441-133-77-217(329-49-21-189(273)301-245(329)359)415-162(133)106-387-469(516,517)443-135-79-219(331-51-23-191(275)303-247(331)361)417-164(135)108-389-471(520,521)445-137-81-221(333-53-25-193(277)305-249(333)363)419-166(137)110-391-473(524,525)447-139-83-223(335-55-27-195(279)307-251(335)365)421-168(139)112-393-475(528,529)448-140-84-224(336-56-28-196(280)308-252(336)366)420-167(140)111-392-474(526,527)446-138-82-222(334-54-26-194(278)306-250(334)364)418-165(138)109-390-472(522,523)444-136-80-220(332-52-24-192(276)304-248(332)362)416-163(136)107-388-470(518,519)442-134-78-218(330-50-22-190(274)302-246(330)360)414-161(134)105-386-468(514,515)440-132-76-216(328-48-20-188(272)300-244(328)358)412-159(132)103-384-466(510,511)438-130-74-214(326-46-18-186(270)298-242(326)356)410-157(130)101-382-464(506,507)436-128-72-212(324-44-16-184(268)296-240(324)354)408-155(128)99-380-462(502,503)434-126-70-210(322-42-14-182(266)294-238(322)352)406-153(126)97-378-460(498,499)432-124-68-208(320-40-12-180(264)292-236(320)350)404-151(124)95-376-458(494,495)430-122-66-206(318-38-10-178(262)290-234(318)348)402-149(122)93-374-456(490,491)428-120-64-204(316-36-8-176(260)288-232(316)346)400-147(120)91-372-454(486,487)426-118-62-202(314-34-6-174(258)286-230(314)344)398-145(118)89-370-452(482,483)424-116-60-200(312-32-4-172(256)284-228(312)342)396-143(116)87-368-450(478,479)422-114-58-198(394-141(114)85-337)310-30-2-170(254)282-226(310)340/h1-56,113-168,197-224,337-338H,57-112H2,(H,476,477)(H,478,479)(H,480,481)(H,482,483)(H,484,485)(H,486,487)(H,488,489)(H,490,491)(H,492,493)(H,494,495)(H,496,497)(H,498,499)(H,500,501)(H,502,503)(H,504,505)(H,506,507)(H,508,509)(H,510,511)(H,512,513)(H,514,515)(H,516,517)(H,518,519)(H,520,521)(H,522,523)(H,524,525)(H,526,527)(H,528,529)(H2,253,281,339)(H2,254,282,340)(H2,255,283,341)(H2,256,284,342)(H2,257,285,343)(H2,258,286,344)(H2,259,287,345)(H2,260,288,346)(H2,261,289,347)(H2,262,290,348)(H2,263,291,349)(H2,264,292,350)(H2,265,293,351)(H2,266,294,352)(H2,267,295,353)(H2,268,296,354)(H2,269,297,355)(H2,270,298,356)(H2,271,299,357)(H2,272,300,358)(H2,273,301,359)(H2,274,302,360)(H2,275,303,361)(H2,276,304,362)(H2,277,305,363)(H2,278,306,364)(H2,279,307,365)(H2,280,308,366)
InChIKey
NFQVZPVXKNCGJJ-UHFFFAOYSA-N
Compound name
4-amino-1-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

8894.109 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 8895.1163 311.5
[M+Na]+ 8917.0982 311.5
[M-H]- 8893.1017 311.5
[M+NH4]+ 8912.1428 311.5
[M+K]+ 8933.0722 311.5
[M+H-H2O]+ 8877.1063 311.5
[M+HCOO]- 8939.1072 311.5
[M+CH3COO]- 8953.1229 311.5
[M+Na-2H]- 8915.0837 311.5
[M]+ 8894.1085 311.5
[M]- 8894.1095 311.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.