CID 5273515

[9-(3,4-dihydroxy-5-hydroxymethyl-3-methyl-tetrahydro-furan-2-yl)-9h-purin-6-yl]-phosphoramidic acid monomethyl ester

Structural Information

Molecular Formula
C12H18N5O7P
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NP(=O)(O)OC)CO)O)O
InChI
InChI=1S/C12H18N5O7P/c1-12(20)8(19)6(3-18)24-11(12)17-5-15-7-9(13-4-14-10(7)17)16-25(21,22)23-2/h4-6,8,11,18-20H,3H2,1-2H3,(H2,13,14,16,21,22)/t6-,8-,11-,12-/m1/s1
InChIKey
LLFNFFAUNOESOH-YUTYNTIBSA-N
Compound name
N-[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-methoxyphosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.0944 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.10168 179.7
[M+Na]+ 398.08362 187.1
[M-H]- 374.08712 178.4
[M+NH4]+ 393.12822 188.9
[M+K]+ 414.05756 186.7
[M+H-H2O]+ 358.09166 170.8
[M+HCOO]- 420.09260 197.6
[M+CH3COO]- 434.10825 209.6
[M+Na-2H]- 396.06907 181.4
[M]+ 375.09385 182.9
[M]- 375.09495 182.9
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.