CID 16130817

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

Structural Information

Molecular Formula
C160H198N68O97P16S4
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=S)(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(=S)(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/C160H198N68O97P16S4/c1-53-21-213(157(246)209-129(53)230)89-5-57(229)73(295-89)25-280-327(253,254)314-61-9-93(217-41-173-105-117(217)185-145(161)197-133(105)234)300-78(61)30-284-331(261,262)319-66-14-98(222-46-178-110-122(222)190-150(166)202-138(110)239)308-86(66)38-292-339(276,343)323-70-18-102(226-50-182-114-126(226)194-154(170)206-142(114)243)304-82(70)34-288-335(269,270)312-59-7-91(215-23-55(3)131(232)211-159(215)248)297-76(59)28-282-329(257,258)316-63-11-95(219-43-175-107-119(219)187-147(163)199-135(107)236)302-80(63)32-286-333(265,266)321-68-16-100(224-48-180-112-124(224)192-152(168)204-140(112)241)310-88(68)40-294-341(278,345)325-72-20-104(228-52-184-116-128(228)196-156(172)208-144(116)245)306-84(72)36-290-337(273,274)313-60-8-92(216-24-56(4)132(233)212-160(216)249)298-77(60)29-283-330(259,260)317-64-12-96(220-44-176-108-120(220)188-148(164)200-136(108)237)303-81(64)33-287-334(267,268)320-67-15-99(223-47-179-111-123(223)191-151(167)203-139(111)240)309-87(67)39-293-340(277,344)324-71-19-103(227-51-183-115-127(227)195-155(171)207-143(115)244)305-83(71)35-289-336(271,272)311-58-6-90(214-22-54(2)130(231)210-158(214)247)296-75(58)27-281-328(255,256)315-62-10-94(218-42-174-106-118(218)186-146(162)198-134(106)235)301-79(62)31-285-332(263,264)318-65-13-97(221-45-177-109-121(221)189-149(165)201-137(109)238)307-85(65)37-291-338(275,342)322-69-17-101(299-74(69)26-279-326(250,251)252)225-49-181-113-125(225)193-153(169)205-141(113)242/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,275,342)(H,276,343)(H,277,344)(H,278,345)(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
CIWZUNKUWHYEQB-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-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-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-hydroxyphosphinothioyl]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

5246.7334 Da
Monoisotopic Mass

-29.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5247.7407 311.5
[M+Na]+ 5269.7226 311.5
[M-H]- 5245.7261 311.5
[M+NH4]+ 5264.7672 311.5
[M+K]+ 5285.6966 311.5
[M+H-H2O]+ 5229.7307 311.5
[M+HCOO]- 5291.7316 311.5
[M+CH3COO]- 5305.7473 311.5
[M+Na-2H]- 5267.7081 311.5
[M]+ 5246.7329 311.5
[M]- 5246.7339 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.