CID 16186437

Gggggtgcggtgcgtgtcgg

Structural Information

Molecular Formula
C197H246N82O125P20
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)O)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C197H246N82O125P20/c1-68-31-263(194(301)256-161(68)281)119-15-76(389-410(316,317)348-37-94-73(12-116(367-94)260-8-5-112(198)227-191(260)298)386-407(310,311)355-44-101-81(20-124(375-101)269-57-216-137-150(269)232-180(203)245-167(137)287)394-406(308,309)347-35-92-72(280)11-115(366-92)267-55-214-135-148(267)230-178(201)243-165(135)285)97(370-119)40-351-418(332,333)398-85-24-128(273-61-220-141-154(273)236-184(207)249-171(141)291)380-106(85)49-360-413(322,323)392-79-18-122(266-34-71(4)164(284)259-197(266)304)371-98(79)41-352-417(330,331)397-84-23-127(272-60-219-140-153(272)235-183(206)248-170(140)290)376-102(84)45-356-408(312,313)387-74-13-117(261-9-6-113(199)228-192(261)299)368-95(74)38-349-415(326,327)395-82-21-125(270-58-217-138-151(270)233-181(204)246-168(138)288)378-104(82)47-358-411(318,319)390-77-16-120(264-32-69(2)162(282)257-195(264)302)372-99(77)42-353-419(334,335)399-86-25-129(274-62-221-142-155(274)237-185(208)250-172(142)292)382-108(86)51-362-421(338,339)401-88-27-131(276-64-223-144-157(276)239-187(210)252-174(144)294)377-103(88)46-357-409(314,315)388-75-14-118(262-10-7-114(200)229-193(262)300)369-96(75)39-350-416(328,329)396-83-22-126(271-59-218-139-152(271)234-182(205)247-169(139)289)379-105(83)48-359-412(320,321)391-78-17-121(265-33-70(3)163(283)258-196(265)303)373-100(78)43-354-420(336,337)400-87-26-130(275-63-222-143-156(275)238-186(209)251-173(143)293)383-109(87)52-363-423(342,343)403-90-29-133(278-66-225-146-159(278)241-189(212)254-176(146)296)385-111(90)54-365-424(344,345)404-91-30-134(279-67-226-147-160(279)242-190(213)255-177(147)297)384-110(91)53-364-422(340,341)402-89-28-132(277-65-224-145-158(277)240-188(211)253-175(145)295)381-107(89)50-361-414(324,325)393-80-19-123(374-93(80)36-346-405(305,306)307)268-56-215-136-149(268)231-179(202)244-166(136)286/h5-10,31-34,55-67,72-111,115-134,280H,11-30,35-54H2,1-4H3,(H,308,309)(H,310,311)(H,312,313)(H,314,315)(H,316,317)(H,318,319)(H,320,321)(H,322,323)(H,324,325)(H,326,327)(H,328,329)(H,330,331)(H,332,333)(H,334,335)(H,336,337)(H,338,339)(H,340,341)(H,342,343)(H,344,345)(H2,198,227,298)(H2,199,228,299)(H2,200,229,300)(H,256,281,301)(H,257,282,302)(H,258,283,303)(H,259,284,304)(H2,305,306,307)(H3,201,230,243,285)(H3,202,231,244,286)(H3,203,232,245,287)(H3,204,233,246,288)(H3,205,234,247,289)(H3,206,235,248,290)(H3,207,236,249,291)(H3,208,237,250,292)(H3,209,238,251,293)(H3,210,239,252,294)(H3,211,240,253,295)(H3,212,241,254,296)(H3,213,242,255,297)
InChIKey
RIRXIGJZYMKMBL-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6379.0166 Da
Monoisotopic Mass

-45.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6380.0239 311.5
[M+Na]+ 6402.0058 311.5
[M-H]- 6378.0093 311.5
[M+NH4]+ 6397.0504 311.5
[M+K]+ 6417.9798 311.5
[M+H-H2O]+ 6362.0139 311.5
[M+HCOO]- 6424.0148 311.5
[M+CH3COO]- 6438.0305 311.5
[M+Na-2H]- 6399.9913 311.5
[M]+ 6379.0161 311.5
[M]- 6379.0171 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.