CID 501536

Orb572658

Structural Information

Molecular Formula
C9H15N6O13P3
SMILES
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=[N+]=[N-])O
InChI
InChI=1S/C9H15N6O13P3/c10-5-1-2-15(9(17)12-5)8-7(16)6(13-14-11)4(26-8)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,4,6-8,16H,3H2,(H,21,22)(H,23,24)(H2,10,12,17)(H2,18,19,20)/t4-,6-,7-,8-/m1/s1
InChIKey
HNJIBGDPZWOXNR-XVFCMESISA-N
Compound name
[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

507.991 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.99828 194.6
[M+Na]+ 530.98022 198.7
[M-H]- 506.98372 193.5
[M+NH4]+ 526.02482 196.6
[M+K]+ 546.95416 196.8
[M+H-H2O]+ 490.98826 182.8
[M+HCOO]- 552.98920 199.3
[M+CH3COO]- 567.00485 231.0
[M+Na-2H]- 528.96567 211.9
[M]+ 507.99045 202.1
[M]- 507.99155 202.1
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

patents stripe