CID 16131502

Dtggtgggtgggtgggt

Structural Information

Molecular Formula
C160H199N65O102P16
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)O)N1C=C(C(=O)NC1=O)C)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)O
InChI
InChI=1S/C160H199N65O102P16/c1-54-22-210(156(243)205-129(54)227)91-6-59(226)75(297-91)27-282-329(251,252)317-64-11-96(215-43-172-107-118(215)183-145(161)194-134(107)232)302-80(64)32-290-337(267,268)325-72-19-104(223-51-180-115-126(223)191-153(169)202-142(115)240)310-88(72)40-294-339(271,272)322-69-16-101(220-48-177-112-123(220)188-150(166)199-139(112)237)304-82(69)34-287-331(255,256)315-62-9-94(213-25-57(4)132(230)208-159(213)246)300-78(62)30-284-335(263,264)319-66-13-98(217-45-174-109-120(217)185-147(163)196-136(109)234)308-86(66)38-292-342(277,278)327-74-21-106(225-53-182-117-128(225)193-155(171)204-144(117)242)312-90(74)42-296-341(275,276)324-71-18-103(222-50-179-114-125(222)190-152(168)201-141(114)239)306-84(71)36-289-333(259,260)316-63-10-95(214-26-58(5)133(231)209-160(214)247)301-79(63)31-285-336(265,266)320-67-14-99(218-46-175-110-121(218)186-148(164)197-137(110)235)309-87(67)39-293-343(279,280)326-73-20-105(224-52-181-116-127(224)192-154(170)203-143(116)241)311-89(73)41-295-340(273,274)323-70-17-102(221-49-178-113-124(221)189-151(167)200-140(113)238)305-83(70)35-288-332(257,258)314-61-8-93(212-24-56(3)131(229)207-158(212)245)299-77(61)29-283-334(261,262)318-65-12-97(216-44-173-108-119(216)184-146(162)195-135(108)233)307-85(65)37-291-338(269,270)321-68-15-100(219-47-176-111-122(219)187-149(165)198-138(111)236)303-81(68)33-286-330(253,254)313-60-7-92(298-76(60)28-281-328(248,249)250)211-23-55(2)130(228)206-157(211)244/h22-26,43-53,59-106,226H,6-21,27-42H2,1-5H3,(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,205,227,243)(H,206,228,244)(H,207,229,245)(H,208,230,246)(H,209,231,247)(H2,248,249,250)(H3,161,183,194,232)(H3,162,184,195,233)(H3,163,185,196,234)(H3,164,186,197,235)(H3,165,187,198,236)(H3,166,188,199,237)(H3,167,189,200,238)(H3,168,190,201,239)(H3,169,191,202,240)(H3,170,192,203,241)(H3,171,193,204,242)
InChIKey
FDPVBOLYGJXVNW-UHFFFAOYSA-N
Compound name
[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-[[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-[[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-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-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]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]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

5157.8184 Da
Monoisotopic Mass

-35.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5158.8257 311.5
[M+Na]+ 5180.8076 311.5
[M-H]- 5156.8111 311.5
[M+NH4]+ 5175.8522 311.5
[M+K]+ 5196.7816 311.5
[M+H-H2O]+ 5140.8157 311.5
[M+HCOO]- 5202.8166 311.5
[M+CH3COO]- 5216.8323 311.5
[M+Na-2H]- 5178.7931 311.5
[M]+ 5157.8179 311.6
[M]- 5157.8189 311.6
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.