CID 473833

(n)-methano-carba-azt 5'-triphosphate

Structural Information

Molecular Formula
C12H18N5O12P3
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@@]3(C2C3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=[N+]=[N-]
InChI
InChI=1S/C12H18N5O12P3/c1-6-4-17(11(19)14-10(6)18)8-2-9(15-16-13)12(3-7(8)12)5-27-31(23,24)29-32(25,26)28-30(20,21)22/h4,7-9H,2-3,5H2,1H3,(H,23,24)(H,25,26)(H,14,18,19)(H2,20,21,22)/t7?,8-,9-,12+/m0/s1
InChIKey
DLARBVNJDPWBJT-WCZBDXNWSA-N
Compound name
[[(1R,2S,4S)-2-azido-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.0165 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.02378 175.5
[M+Na]+ 540.00572 184.1
[M-H]- 516.00922 223.2
[M+NH4]+ 535.05032 219.3
[M+K]+ 555.97966 176.7
[M+H-H2O]+ 500.01376 161.1
[M+HCOO]- 562.01470 240.0
[M+CH3COO]- 576.03035 230.8
[M+Na-2H]- 537.99117 192.1
[M]+ 517.01595 183.2
[M]- 517.01705 183.2
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.