CID 49767511

2,4(1h,3h)-pyrimidinedione, 1-[3-azido-5-o-[(cyclohexyloxy)(ethoxycarbonyl)phosphinyl]-2,3-dideoxy-.beta.-d-erythro-pentofuranosyl]-5-methyl-

Structural Information

Molecular Formula
C19H28N5O8P
SMILES
CCOC(=O)P(=O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OC3CCCCC3
InChI
InChI=1S/C19H28N5O8P/c1-3-29-19(27)33(28,32-13-7-5-4-6-8-13)30-11-15-14(22-23-20)9-16(31-15)24-10-12(2)17(25)21-18(24)26/h10,13-16H,3-9,11H2,1-2H3,(H,21,25,26)/t14-,15+,16+,33?/m0/s1
InChIKey
BQHXCFYCXKDQLA-MTLPQABJSA-N
Compound name
ethyl [[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-cyclohexyloxyphosphoryl]formate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

485.16754 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.17482 204.5
[M+Na]+ 508.15676 204.8
[M-H]- 484.16026 211.6
[M+NH4]+ 503.20136 208.2
[M+K]+ 524.13070 200.2
[M+H-H2O]+ 468.16480 196.2
[M+HCOO]- 530.16574 227.8
[M+CH3COO]- 544.18139 235.0
[M+Na-2H]- 506.14221 207.3
[M]+ 485.16699 202.9
[M]- 485.16809 202.9
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.