CID 3010235

3'-azido-3'-deoxythymidine 5'-(ethyl)(methylaminocarbonyl)phosphonate

Structural Information

Molecular Formula
C14H21N6O7P
SMILES
CCOP(=O)(C(=O)NC)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-]
InChI
InChI=1S/C14H21N6O7P/c1-4-25-28(24,14(23)16-3)26-7-10-9(18-19-15)5-11(27-10)20-6-8(2)12(21)17-13(20)22/h6,9-11H,4-5,7H2,1-3H3,(H,16,23)(H,17,21,22)/t9-,10+,11+,28?/m0/s1
InChIKey
ONQVUORBBDTJJO-RXMYYKHPSA-N
Compound name
1-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-ethoxyphosphoryl]-N-methylformamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

416.12094 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.12822 187.6
[M+Na]+ 439.11016 191.6
[M-H]- 415.11366 193.3
[M+NH4]+ 434.15476 194.9
[M+K]+ 455.08410 187.0
[M+H-H2O]+ 399.11820 180.5
[M+HCOO]- 461.11914 216.5
[M+CH3COO]- 475.13479 225.5
[M+Na-2H]- 437.09561 193.4
[M]+ 416.12039 188.9
[M]- 416.12149 188.9
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.