CID 135508726

2-amino-9-[(2r,3r,4s,5r)-5-[[[(2r,5r)-5-(2-amino-6-oxo-1h-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-sulfanyl-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]-1h-purin-6-one

Structural Information

Molecular Formula
C20H25N10O11PS
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=S)(O)OC4[C@H](O[C@H](C4O)N5C=NC6=C5N=C(NC6=O)N)CO)O)O)N=C(NC2=O)N
InChI
InChI=1S/C20H25N10O11PS/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-10(33)9(32)6(40-17)2-38-42(37,43)41-12-5(1-31)39-18(11(12)34)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,43)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11?,12?,17-,18-,42?/m1/s1
InChIKey
WKMLWJBINUBFJY-KIAVTZMGSA-N
Compound name
2-amino-9-[(2R,3R,4S,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.1163 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.12358 227.0
[M+Na]+ 667.10552 233.6
[M-H]- 643.10902 216.8
[M+NH4]+ 662.15012 227.1
[M+K]+ 683.07946 235.0
[M+H-H2O]+ 627.11356 213.9
[M+HCOO]- 689.11450 228.6
[M+CH3COO]- 703.13015 232.4
[M+Na-2H]- 665.09097 212.8
[M]+ 644.11575 235.3
[M]- 644.11685 235.3
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.