CID 71588995

[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl] [5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methyl hydrogen phosphate

Structural Information

Molecular Formula
C130H157N65O52P12S11
SMILES
C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1CO)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C130H157N65O52P12S11/c131-105-92-118(157-27-144-105)183(40-170-92)79-1-53(197)67(224-79)15-212-249(200,260)239-57-5-83(187-44-174-96-109(135)148-31-161-122(96)187)228-71(57)19-216-253(204,264)243-61-9-87(191-48-178-100-113(139)152-35-165-126(100)191)232-75(61)23-220-257(208,268)246-64-12-90(194-51-181-103-116(142)155-38-168-129(103)194)233-76(64)24-219-256(207,267)242-60-8-86(190-47-177-99-112(138)151-34-164-125(99)190)229-72(60)20-215-252(203,263)238-56-4-82(186-43-173-95-108(134)147-30-160-121(95)186)225-68(56)16-211-248(198,199)236-55-3-81(185-42-172-94-107(133)146-29-159-120(94)185)226-69(55)17-213-251(202,262)240-59-7-85(189-46-176-98-111(137)150-33-163-124(98)189)230-73(59)21-217-255(206,266)244-63-11-89(193-50-180-102-115(141)154-37-167-128(102)193)234-77(63)25-221-259(210,270)247-65-13-91(195-52-182-104-117(143)156-39-169-130(104)195)235-78(65)26-222-258(209,269)245-62-10-88(192-49-179-101-114(140)153-36-166-127(101)192)231-74(62)22-218-254(205,265)241-58-6-84(188-45-175-97-110(136)149-32-162-123(97)188)227-70(58)18-214-250(201,261)237-54-2-80(223-66(54)14-196)184-41-171-93-106(132)145-28-158-119(93)184/h27-91,196-197H,1-26H2,(H,198,199)(H,200,260)(H,201,261)(H,202,262)(H,203,263)(H,204,264)(H,205,265)(H,206,266)(H,207,267)(H,208,268)(H,209,269)(H,210,270)(H2,131,144,157)(H2,132,145,158)(H2,133,146,159)(H2,134,147,160)(H2,135,148,161)(H2,136,149,162)(H2,137,150,163)(H2,138,151,164)(H2,139,152,165)(H2,140,153,166)(H2,141,154,167)(H2,142,155,168)(H2,143,156,169)
InChIKey
FLNIUFWZVNOKAY-UHFFFAOYSA-N
Compound name
[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl] [5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

4183.542 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4184.5493 310.9
[M+Na]+ 4206.5312 311.0
[M-H]- 4182.5347 310.9
[M+NH4]+ 4201.5758 311.0
[M+K]+ 4222.5052 311.0
[M+H-H2O]+ 4166.5393 310.9
[M+HCOO]- 4228.5402 311.0
[M+CH3COO]- 4242.5559 311.0
[M+Na-2H]- 4204.5167 311.1
[M]+ 4183.5415 311.0
[M]- 4183.5425 311.0
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.