CID 16130156

S2(dc)10

Structural Information

Molecular Formula
C90H121N30O40P9S18
SMILES
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=S)(OC3CC(OC3COP(=S)(OC4CC(OC4COP(=S)(OC5CC(OC5COP(=S)(OC6CC(OC6COP(=S)(OC7CC(OC7COP(=S)(OC8CC(OC8COP(=S)(OC9CC(OC9COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1CO)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)O
InChI
InChI=1S/C90H121N30O40P9S18/c91-61-1-11-111(81(123)101-61)71-21-41(122)52(143-71)32-133-161(170,171)153-43-23-73(113-13-3-63(93)103-83(113)125)145-54(43)34-135-163(174,175)155-45-25-75(115-15-5-65(95)105-85(115)127)147-56(45)36-137-165(178,179)157-47-27-77(117-17-7-67(97)107-87(117)129)149-58(47)38-139-167(182,183)159-49-29-79(119-19-9-69(99)109-89(119)131)151-60(49)40-141-169(186,187)160-50-30-80(120-20-10-70(100)110-90(120)132)150-59(50)39-140-168(184,185)158-48-28-78(118-18-8-68(98)108-88(118)130)148-57(48)37-138-166(180,181)156-46-26-76(116-16-6-66(96)106-86(116)128)146-55(46)35-136-164(176,177)154-44-24-74(114-14-4-64(94)104-84(114)126)144-53(44)33-134-162(172,173)152-42-22-72(142-51(42)31-121)112-12-2-62(92)102-82(112)124/h1-20,41-60,71-80,121-122H,21-40H2,(H,170,171)(H,172,173)(H,174,175)(H,176,177)(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H,186,187)(H2,91,101,123)(H2,92,102,124)(H2,93,103,125)(H2,94,104,126)(H2,95,105,127)(H2,96,106,128)(H2,97,107,129)(H2,98,108,130)(H2,99,109,131)(H2,100,110,132)
InChIKey
YFYDNBWBBOVTTO-UHFFFAOYSA-N
Compound name
4-amino-1-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

3116.0967 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3117.1040 305.7
[M+Na]+ 3139.0859 307.7
[M-H]- 3115.0894 306.5
[M+NH4]+ 3134.1305 306.6
[M+K]+ 3155.0599 306.8
[M+H-H2O]+ 3099.0940 306.3
[M+HCOO]- 3161.0949 306.7
[M+CH3COO]- 3175.1106 306.8
[M+Na-2H]- 3137.0714 308.2
[M]+ 3116.0962 308.3
[M]- 3116.0972 308.3
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.