CID 3036942

27652-34-2

Structural Information

Molecular Formula
C10H15N4O13P3S
SMILES
C1=NC(=S)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChI
InChI=1S/C10H15N4O13P3S/c15-6-4(1-24-29(20,21)27-30(22,23)26-28(17,18)19)25-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)31/h2-4,6-7,10,15-16H,1H2,(H,20,21)(H,22,23)(H,11,12,31)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1
InChIKey
GQNRDWAOABGWGP-KQYNXXCUSA-N
Compound name
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

88
Patents

523.9569 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.96418 200.7
[M+Na]+ 546.94612 206.6
[M+NH4]+ 541.99072 201.8
[M+K]+ 562.92006 205.1
[M-H]- 522.94962 195.2
[M+Na-2H]- 544.93157 199.7
[M]+ 523.95635 199.5
[M]- 523.95745 199.5
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

patents stripe