CID 3013714

Thymidine 5'-(tetrahydrogen triphosphate), 3'-carboxy-3'-deoxy-

Structural Information

Molecular Formula
C11H17N2O15P3
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(=O)O
InChI
InChI=1S/C11H17N2O15P3/c1-5-3-13(11(17)12-9(5)14)8-2-6(10(15)16)7(26-8)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h3,6-8H,2,4H2,1H3,(H,15,16)(H,21,22)(H,23,24)(H,12,14,17)(H2,18,19,20)/t6-,7+,8+/m0/s1
InChIKey
WEUGVTBAVRDDLY-XLPZGREQSA-N
Compound name
(2S,3S,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

509.9842 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.99148 188.3
[M+Na]+ 532.97342 192.3
[M-H]- 508.97692 186.6
[M+NH4]+ 528.01802 188.5
[M+K]+ 548.94736 185.5
[M+H-H2O]+ 492.98146 174.9
[M+HCOO]- 554.98240 191.5
[M+CH3COO]- 568.99805 227.4
[M+Na-2H]- 530.95887 191.1
[M]+ 509.98365 177.6
[M]- 509.98475 177.6
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

No patent data available for this compound.