CID 16131796

Phn-d(ptpcpcpapgpgpcpap)-phn

Structural Information

Molecular Formula
C109H132N37O53P9
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OCCNC3=CC4=[N+](C5=CC=CC=C5N=C4C=C3)CCO)OP(=O)(O)OCC6C(CC(O6)N7C=CC(=NC7=O)N)OP(=O)(O)OCC8C(CC(O8)N9C=CC(=NC9=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)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=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCCNC1=CC2=[N+](C3=CC=CC=C3N=C2C=C1)CCO
InChI
InChI=1S/C109H130N37O53P9/c1-53-38-142(109(155)136-101(53)149)86-33-67(72(187-86)39-176-200(156,157)174-26-17-117-54-10-12-58-62(28-54)137(22-24-147)60-8-4-2-6-56(60)127-58)196-205(166,167)178-41-74-64(30-83(185-74)139-19-14-80(110)129-106(139)152)193-202(160,161)177-40-73-65(31-84(184-73)140-20-15-81(111)130-107(140)153)195-204(164,165)181-44-77-69(35-88(189-77)144-50-124-92-96(114)120-48-122-98(92)144)197-207(170,171)182-45-78-71(37-90(190-78)146-52-126-94-100(146)133-105(116)135-103(94)151)199-208(172,173)183-46-79-70(36-89(191-79)145-51-125-93-99(145)132-104(115)134-102(93)150)198-206(168,169)179-42-75-66(32-85(186-75)141-21-16-82(112)131-108(141)154)194-203(162,163)180-43-76-68(34-87(188-76)143-49-123-91-95(113)119-47-121-97(91)143)192-201(158,159)175-27-18-118-55-11-13-59-63(29-55)138(23-25-148)61-9-5-3-7-57(61)128-59/h2-16,19-21,28-29,38,47-52,64-79,83-90,147-148H,17-18,22-27,30-37,39-46H2,1H3,(H26,110,111,112,113,114,115,116,119,120,121,122,129,130,131,132,133,134,135,136,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173)/p+2
InChIKey
DKSKGIVVNGVHED-UHFFFAOYSA-P
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[2-[[hydroxy-[2-[[10-(2-hydroxyethyl)phenazin-10-ium-2-yl]amino]ethoxy]phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(6-aminopurin-9-yl)-3-[hydroxy-[2-[[10-(2-hydroxyethyl)phenazin-10-ium-2-yl]amino]ethoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

3085.6409 Da
Monoisotopic Mass

-14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3086.6482 269.4
[M+Na]+ 3108.6301 274.7
[M-H]- 3084.6336 270.1
[M+NH4]+ 3103.6747 271.5
[M+K]+ 3124.6041 272.0
[M+H-H2O]+ 3068.6382 269.3
[M+HCOO]- 3130.6391 272.1
[M+CH3COO]- 3144.6548 273.1
[M+Na-2H]- 3106.6156 280.4
[M]+ 3085.6404 274.6
[M]- 3085.6414 274.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.