CID 16130816

G*g-g-t-g-g-g-t-g*g-g-t-g-g-g-t

Structural Information

Molecular Formula
C160H198N68O99P16S2
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(=S)(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(=S)(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=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/C160H198N68O99P16S2/c1-53-21-213(157(246)209-129(53)230)89-5-57(229)73(297-89)25-282-329(253,254)316-61-9-93(217-41-173-105-117(217)185-145(161)197-133(105)234)302-78(61)30-288-335(265,266)322-67-15-99(223-47-179-111-123(223)191-151(167)203-139(111)240)306-82(67)34-290-336(267,268)320-65-13-97(221-45-177-109-121(221)189-149(165)201-137(109)238)303-79(65)31-286-330(255,256)314-59-7-91(215-23-55(3)131(232)211-159(215)248)299-76(59)28-284-333(261,262)319-64-12-96(220-44-176-108-120(220)188-148(164)200-136(108)237)309-85(64)37-293-340(275,276)325-70-18-102(226-50-182-114-126(226)194-154(170)206-142(114)243)312-88(70)40-296-343(280,345)327-72-20-104(228-52-184-116-128(228)196-156(172)208-144(116)245)310-86(72)38-294-341(277,278)315-60-8-92(216-24-56(4)132(233)212-160(216)249)300-77(60)29-285-334(263,264)317-62-10-94(218-42-174-106-118(218)186-146(162)198-134(106)235)305-81(62)33-289-338(271,272)323-68-16-100(224-48-180-112-124(224)192-152(168)204-140(112)241)307-83(68)35-291-337(269,270)321-66-14-98(222-46-178-110-122(222)190-150(166)202-138(110)239)304-80(66)32-287-331(257,258)313-58-6-90(214-22-54(2)130(231)210-158(214)247)298-75(58)27-283-332(259,260)318-63-11-95(219-43-175-107-119(219)187-147(163)199-135(107)236)308-84(63)36-292-339(273,274)324-69-17-101(225-49-181-113-125(225)193-153(169)205-141(113)242)311-87(69)39-295-342(279,344)326-71-19-103(301-74(71)26-281-328(250,251)252)227-51-183-115-127(227)195-155(171)207-143(115)244/h21-24,41-52,57-104,229H,5-20,25-40H2,1-4H3,(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,279,344)(H,280,345)(H,209,230,246)(H,210,231,247)(H,211,232,248)(H,212,233,249)(H2,250,251,252)(H3,161,185,197,234)(H3,162,186,198,235)(H3,163,187,199,236)(H3,164,188,200,237)(H3,165,189,201,238)(H3,166,190,202,239)(H3,167,191,203,240)(H3,168,192,204,241)(H3,169,193,205,242)(H3,170,194,206,243)(H3,171,195,207,244)(H3,172,196,208,245)
InChIKey
SPURHMMESNDCGD-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-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]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-hydroxyphosphinothioyl]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-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

5214.7793 Da
Monoisotopic Mass

-32.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5215.7866 311.5
[M+Na]+ 5237.7685 311.5
[M-H]- 5213.7720 311.5
[M+NH4]+ 5232.8131 311.5
[M+K]+ 5253.7425 311.5
[M+H-H2O]+ 5197.7766 311.5
[M+HCOO]- 5259.7775 311.5
[M+CH3COO]- 5273.7932 311.5
[M+Na-2H]- 5235.7540 311.5
[M]+ 5214.7788 311.5
[M]- 5214.7798 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.