CID 71588996

[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-[[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-[[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-[[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-[[5-(2-amino-6-oxo-1h-purin-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]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]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methyl dihydrogen phosphate

Structural Information

Molecular Formula
C130H158N65O67P13S12
SMILES
C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(OC8COP(=S)(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(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=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)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/C130H158N65O67P13S12/c131-118-157-92-79(105(197)170-118)144-27-183(92)66-1-40(196)53(238-66)14-226-264(213,276)252-42-3-68(185-29-146-81-94(185)159-120(133)172-107(81)199)240-55(42)16-228-266(215,278)254-44-5-70(187-31-148-83-96(187)161-122(135)174-109(83)201)242-57(44)18-230-268(217,280)256-46-7-72(189-33-150-85-98(189)163-124(137)176-111(85)203)244-59(46)20-232-270(219,282)258-48-9-74(191-35-152-87-100(191)165-126(139)178-113(87)205)246-61(48)22-234-272(221,284)260-50-11-76(193-37-154-89-102(193)167-128(141)180-115(89)207)248-63(50)24-236-274(223,286)262-52-13-78(195-39-156-91-104(195)169-130(143)182-117(91)209)250-65(52)26-237-275(224,287)261-51-12-77(194-38-155-90-103(194)168-129(142)181-116(90)208)249-64(51)25-235-273(222,285)259-49-10-75(192-36-153-88-101(192)166-127(140)179-114(88)206)247-62(49)23-233-271(220,283)257-47-8-73(190-34-151-86-99(190)164-125(138)177-112(86)204)245-60(47)21-231-269(218,281)255-45-6-71(188-32-149-84-97(188)162-123(136)175-110(84)202)243-58(45)19-229-267(216,279)253-43-4-69(186-30-147-82-95(186)160-121(134)173-108(82)200)241-56(43)17-227-265(214,277)251-41-2-67(239-54(41)15-225-263(210,211)212)184-28-145-80-93(184)158-119(132)171-106(80)198/h27-78,196H,1-26H2,(H,213,276)(H,214,277)(H,215,278)(H,216,279)(H,217,280)(H,218,281)(H,219,282)(H,220,283)(H,221,284)(H,222,285)(H,223,286)(H,224,287)(H2,210,211,212)(H3,131,157,170,197)(H3,132,158,171,198)(H3,133,159,172,199)(H3,134,160,173,200)(H3,135,161,174,201)(H3,136,162,175,202)(H3,137,163,176,203)(H3,138,164,177,204)(H3,139,165,178,205)(H3,140,166,179,206)(H3,141,167,180,207)(H3,142,168,181,208)(H3,143,169,182,209)
InChIKey
CERJDMXGOUDWRI-UHFFFAOYSA-N
Compound name
[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-[[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-[[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-[[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-[[5-(2-amino-6-oxo-1H-purin-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]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]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

4487.4194 Da
Monoisotopic Mass

-11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4488.4267 311.4
[M+Na]+ 4510.4086 311.4
[M-H]- 4486.4121 311.4
[M+NH4]+ 4505.4532 311.4
[M+K]+ 4526.3826 311.4
[M+H-H2O]+ 4470.4167 311.4
[M+HCOO]- 4532.4176 311.4
[M+CH3COO]- 4546.4333 311.4
[M+Na-2H]- 4508.3941 311.4
[M]+ 4487.4189 311.4
[M]- 4487.4199 311.4
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.