CID 16204541

5'-gspgttggtgtggttgspg-3'

Structural Information

Molecular Formula
C150H187N57O94P15S2
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5CO[P+](=O)O)N6C=NC7=C6N=C(NC7=O)N)N8C=NC9=C8N=C(NC9=O)N)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O)S
InChI
InChI=1S/C150H186N57O94P15S2/c1-52-22-193(145(224)187-121(52)209)89-8-59(288-304(234,235)260-31-76-64(13-94(276-76)198-27-57(6)126(214)192-150(198)229)293-314(254,255)270-41-86-72(21-102(286-86)207-51-168-111-120(207)177-144(159)186-135(111)223)301-315(256,317)271-29-73-58(208)7-88(273-73)199-43-160-103-112(199)169-136(151)178-127(103)215)77(277-89)32-261-309(244,245)295-66-15-96(201-45-162-105-114(201)171-138(153)180-129(105)217)284-84(66)39-268-312(250,251)298-69-18-99(204-48-165-108-117(204)174-141(156)183-132(108)220)283-83(69)38-267-307(240,241)292-63-12-93(197-26-56(5)125(213)191-149(197)228)278-78(63)33-262-308(242,243)294-65-14-95(200-44-161-104-113(200)170-137(152)179-128(104)216)281-81(65)36-265-306(238,239)291-62-11-92(196-25-55(4)124(212)190-148(196)227)279-79(62)34-263-310(246,247)296-67-16-97(202-46-163-106-115(202)172-139(154)181-130(106)218)285-85(67)40-269-311(248,249)297-68-17-98(203-47-164-107-116(203)173-140(155)182-131(107)219)282-82(68)37-266-305(236,237)290-61-10-91(195-24-54(3)123(211)189-147(195)226)275-75(61)30-259-303(232,233)289-60-9-90(194-23-53(2)122(210)188-146(194)225)280-80(60)35-264-313(252,253)299-70-19-100(205-49-166-109-118(205)175-142(157)184-133(109)221)287-87(70)42-272-316(257,318)300-71-20-101(274-74(71)28-258-302(230)231)206-50-167-110-119(206)176-143(158)185-134(110)222/h22-27,43-51,58-102,208H,7-21,28-42H2,1-6H3,(H47-,151,152,153,154,155,156,157,158,159,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,251,252,253,254,255,256,257,317,318)/p+1
InChIKey
GANSJSSGOHHILC-UHFFFAOYSA-O
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[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-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[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-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-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]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-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]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

4818.711 Da
Monoisotopic Mass

-28.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4819.7183 311.6
[M+Na]+ 4841.7002 311.6
[M-H]- 4817.7037 311.6
[M+NH4]+ 4836.7448 311.6
[M+K]+ 4857.6742 311.6
[M+H-H2O]+ 4801.7083 311.5
[M+HCOO]- 4863.7092 311.6
[M+CH3COO]- 4877.7249 311.6
[M+Na-2H]- 4839.6857 311.6
[M]+ 4818.7105 311.6
[M]- 4818.7115 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.