CID 16204695

Dg3t4g3-s

Structural Information

Molecular Formula
C100H125N38O53P9S9
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7CO)N8C=NC9=C8N=C(NC9=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O)S
InChI
InChI=1S/C100H125N38O53P9S9/c1-35-15-129(97(151)125-81(35)141)60-7-41(52(176-60)22-167-196(159,205)186-43-9-62(131-17-37(3)83(143)127-99(131)153)178-54(43)24-169-198(161,207)189-47-13-67(137-33-111-73-79(137)117-95(105)123-89(73)149)182-58(47)28-172-200(163,209)190-46-12-66(136-32-110-72-78(136)116-94(104)122-88(72)148)179-55(46)25-165-193(156,202)183-40-6-64(173-49(40)19-139)134-30-108-70-76(134)114-92(102)120-86(70)146)184-194(157,203)166-21-51-42(8-61(175-51)130-16-36(2)82(142)126-98(130)152)185-195(158,204)168-23-53-44(10-63(177-53)132-18-38(4)84(144)128-100(132)154)187-197(160,206)170-27-57-48(14-68(181-57)138-34-112-74-80(138)118-96(106)124-90(74)150)191-199(162,208)171-26-56-45(11-65(180-56)135-31-109-71-77(135)115-93(103)121-87(71)147)188-192(155,201)164-20-50-39(140)5-59(174-50)133-29-107-69-75(133)113-91(101)119-85(69)145/h15-18,29-34,39-68,139-140H,5-14,19-28H2,1-4H3,(H,155,201)(H,156,202)(H,157,203)(H,158,204)(H,159,205)(H,160,206)(H,161,207)(H,162,208)(H,163,209)(H,125,141,151)(H,126,142,152)(H,127,143,153)(H,128,144,154)(H3,101,113,119,145)(H3,102,114,120,146)(H3,103,115,121,147)(H3,104,116,122,148)(H3,105,117,123,149)(H3,106,118,124,150)
InChIKey
JJGAJOPBTILQOA-UHFFFAOYSA-N
Compound name
1-[5-[[[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-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[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-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

3272.338 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3273.3453 297.8
[M+Na]+ 3295.3272 300.7
[M-H]- 3271.3307 298.3
[M+NH4]+ 3290.3718 298.9
[M+K]+ 3311.3012 299.2
[M+H-H2O]+ 3255.3353 298.1
[M+HCOO]- 3317.3362 299.1
[M+CH3COO]- 3331.3519 299.4
[M+Na-2H]- 3293.3127 301.6
[M]+ 3272.3375 300.7
[M]- 3272.3385 300.7
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.