CID 465708

2'-deoxy-5'-o-[(r)-hydroxy{[(r)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine

Structural Information

Molecular Formula
C9H17N4O12P3
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O
InChI
InChI=1S/C9H17N4O12P3/c10-7-1-2-13(9(15)11-7)8-3-5(14)6(24-8)4-23-26(16,17)12-27(18,19)25-28(20,21)22/h1-2,5-6,8,14H,3-4H2,(H2,10,11,15)(H2,20,21,22)(H3,12,16,17,18,19)/t5-,6+,8+/m0/s1
InChIKey
STYMTWKSQLVXJN-SHYZEUOFSA-N
Compound name
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-N-[hydroxy(phosphonooxy)phosphoryl]phosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.00558 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.01286 188.0
[M+Na]+ 488.99480 192.3
[M-H]- 464.99830 184.5
[M+NH4]+ 484.03940 188.2
[M+K]+ 504.96874 188.8
[M+H-H2O]+ 449.00284 174.0
[M+HCOO]- 511.00378 191.2
[M+CH3COO]- 525.01943 226.1
[M+Na-2H]- 486.98025 193.1
[M]+ 466.00503 180.0
[M]- 466.00613 180.0
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.