CID 16130811

A-a-g-g-g-t-g-g-g-t-g-g-g-t-g-g-g-t-t-t

Structural Information

Molecular Formula
C200H248N82O125P20
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)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)O)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)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=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=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=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)O
InChI
InChI=1S/C200H248N82O125P20/c1-69-27-263(195(302)257-165(69)284)115-7-75(283)95(369-115)33-350-409(311,312)389-76-8-116(264-28-70(2)166(285)258-196(264)303)370-97(76)35-351-410(313,314)390-77-9-117(265-29-71(3)167(286)259-197(265)304)371-98(77)36-352-415(323,324)396-83-15-123(271-57-221-137-153(271)233-183(203)245-171(137)290)381-107(83)45-361-423(339,340)404-91-23-131(279-65-229-145-161(279)241-191(211)253-179(145)298)385-111(91)49-365-420(333,334)400-87-19-127(275-61-225-141-157(275)237-187(207)249-175(141)294)377-103(87)41-357-411(315,316)391-78-10-118(266-30-72(4)168(287)260-198(266)305)372-99(78)37-353-416(325,326)397-84-16-124(272-58-222-138-154(272)234-184(204)246-172(138)291)382-108(84)46-362-424(341,342)405-92-24-132(280-66-230-146-162(280)242-192(212)254-180(146)299)386-112(92)50-366-421(335,336)401-88-20-128(276-62-226-142-158(276)238-188(208)250-176(142)295)378-104(88)42-358-412(317,318)392-79-11-119(267-31-73(5)169(288)261-199(267)306)373-100(79)38-354-417(327,328)398-85-17-125(273-59-223-139-155(273)235-185(205)247-173(139)292)383-109(85)47-363-425(343,344)406-93-25-133(281-67-231-147-163(281)243-193(213)255-181(147)300)387-113(93)51-367-422(337,338)402-89-21-129(277-63-227-143-159(277)239-189(209)251-177(143)296)379-105(89)43-359-413(319,320)393-80-12-120(268-32-74(6)170(289)262-200(268)307)374-101(80)39-355-418(329,330)399-86-18-126(274-60-224-140-156(274)236-186(206)248-174(140)293)384-110(86)48-364-426(345,346)407-94-26-134(282-68-232-148-164(282)244-194(214)256-182(148)301)388-114(94)52-368-427(347,348)403-90-22-130(278-64-228-144-160(278)240-190(210)252-178(144)297)380-106(90)44-360-419(331,332)395-82-14-122(270-56-220-136-150(202)216-54-218-152(136)270)376-102(82)40-356-414(321,322)394-81-13-121(375-96(81)34-349-408(308,309)310)269-55-219-135-149(201)215-53-217-151(135)269/h27-32,53-68,75-134,283H,7-26,33-52H2,1-6H3,(H,311,312)(H,313,314)(H,315,316)(H,317,318)(H,319,320)(H,321,322)(H,323,324)(H,325,326)(H,327,328)(H,329,330)(H,331,332)(H,333,334)(H,335,336)(H,337,338)(H,339,340)(H,341,342)(H,343,344)(H,345,346)(H,347,348)(H2,201,215,217)(H2,202,216,218)(H,257,284,302)(H,258,285,303)(H,259,286,304)(H,260,287,305)(H,261,288,306)(H,262,289,307)(H2,308,309,310)(H3,203,233,245,290)(H3,204,234,246,291)(H3,205,235,247,292)(H3,206,236,248,293)(H3,207,237,249,294)(H3,208,238,250,295)(H3,209,239,251,296)(H3,210,240,252,297)(H3,211,241,253,298)(H3,212,242,254,299)(H3,213,243,255,300)(H3,214,244,256,301)
InChIKey
AWMIQTGBZHMIBB-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [3-[hydroxy-[[3-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6417.032 Da
Monoisotopic Mass

-42.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6418.0393 311.5
[M+Na]+ 6440.0212 311.5
[M-H]- 6416.0247 311.5
[M+NH4]+ 6435.0658 311.5
[M+K]+ 6455.9952 311.5
[M+H-H2O]+ 6400.0293 311.5
[M+HCOO]- 6462.0302 311.5
[M+CH3COO]- 6476.0459 311.5
[M+Na-2H]- 6438.0067 311.5
[M]+ 6417.0315 311.5
[M]- 6417.0325 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.