CID 454113

5'-o-[(r)-hydroxy{[(r)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]thymidine

Structural Information

Molecular Formula
C10H18N3O13P3
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O
InChI
InChI=1S/C10H18N3O13P3/c1-5-3-13(10(16)11-9(5)15)8-2-6(14)7(25-8)4-24-27(17,18)12-28(19,20)26-29(21,22)23/h3,6-8,14H,2,4H2,1H3,(H,11,15,16)(H2,21,22,23)(H3,12,17,18,19,20)/t6-,7+,8+/m0/s1
InChIKey
YRKUYVYMPXAOAT-XLPZGREQSA-N
Compound name
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-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

1
References

0
Patents

481.00525 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.01253 188.0
[M+Na]+ 503.99447 192.5
[M-H]- 479.99797 185.1
[M+NH4]+ 499.03907 188.2
[M+K]+ 519.96841 187.4
[M+H-H2O]+ 464.00251 174.5
[M+HCOO]- 526.00345 191.3
[M+CH3COO]- 540.01910 225.1
[M+Na-2H]- 501.97992 191.8
[M]+ 481.00470 178.0
[M]- 481.00580 178.0
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.