CID 465710

Idumpnpp

Structural Information

Molecular Formula
C9H15IN3O13P3
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)I)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O
InChI
InChI=1S/C9H15IN3O13P3/c10-4-2-13(9(16)11-8(4)15)7-1-5(14)6(25-7)3-24-27(17,18)12-28(19,20)26-29(21,22)23/h2,5-7,14H,1,3H2,(H,11,15,16)(H2,21,22,23)(H3,12,17,18,19,20)/t5-,6+,7+/m0/s1
InChIKey
HZICXTTVIXBKRC-RRKCRQDMSA-N
Compound name
[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-N-[hydroxy(phosphonooxy)phosphoryl]phosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.8862 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.89348 202.2
[M+Na]+ 615.87542 206.2
[M-H]- 591.87892 199.3
[M+NH4]+ 610.92002 202.1
[M+K]+ 631.84936 201.2
[M+H-H2O]+ 575.88346 189.0
[M+HCOO]- 637.88440 204.9
[M+CH3COO]- 651.90005 230.7
[M+Na-2H]- 613.86087 205.4
[M]+ 592.88565 191.2
[M]- 592.88675 191.2
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.