CID 135508731

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

Structural Information

Molecular Formula
C20H25N10O9PS
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)CO)OP(=S)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=C(NC6=O)N)O)O
InChI
InChI=1S/C20H25N10O9PS/c21-15-11-16(24-4-23-15)29(5-25-11)10-1-7(8(2-31)37-10)39-40(35,41)36-3-9-13(32)14(33)19(38-9)30-6-26-12-17(30)27-20(22)28-18(12)34/h4-10,13-14,19,31-33H,1-3H2,(H,35,41)(H2,21,23,24)(H3,22,27,28,34)/t7-,8+,9+,10+,13+,14+,19+,40?/m0/s1
InChIKey
PKLIDQDORIESQH-YZBZMTMOSA-N
Compound name
2-amino-9-[(2R,3R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-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

612.1264 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.13368 221.2
[M+Na]+ 635.11562 228.3
[M-H]- 611.11912 210.9
[M+NH4]+ 630.16022 221.4
[M+K]+ 651.08956 229.2
[M+H-H2O]+ 595.12366 207.4
[M+HCOO]- 657.12460 223.1
[M+CH3COO]- 671.14025 227.0
[M+Na-2H]- 633.10107 206.7
[M]+ 612.12585 230.5
[M]- 612.12695 230.5
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.