Phosphonic acid, P-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, hydrate (1:1)

C₉H₁₆N₅O₅PCAS 206184-49-8305.23 g/mol

Open in Covalent MOL file

Ether Phosphonate Primary amine

Properties

Molecular formula: C₉H₁₆N₅O₅P
Molar mass: 305.23 g/mol
Exact mass: 305.0889 Da
logP: -0.88Crippen estimate
Polar surface area: 167.9 Å²
H-bond donors / acceptors: 3 / 6
Rotatable bonds: 5
Stereocentres: Rin SMILES atom order

Identifiers

CAS number

206184-49-8

SMILES

C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.O

InChIKey

PINIEAOMWQJGBW-FYZOBXCZSA-N

InChI

InChI=1S/C9H14N5O4P.H2O/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);1H2/t6-;/m1./s1

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Names and synonyms

2 names

Phosphonic acid, [[2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, monohydrate, (R)-
Phosphonic acid, [[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, monohydrate

Work with Phosphonic acid, P-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, hydrate (1:1)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Tenofovir147127-20-694 % similar Phenyl hydrogen [(R)-1-(6-amino-9H-purin-9-yl)propan-2-yloxy]methylphosphonate379270-35-665 % similar Adefovir106941-25-760 % similar Tenofovir disoproxil201341-05-157 % similar (αS)-6-Amino-α-methyl-9H-purine-9-ethanol14047-27-954 % similar (αR)-6-Amino-α-methyl-9H-purine-9-ethanol14047-28-054 % similar Tenofovir alafenamide379270-37-850 % similar Diethyl P-[[2-(6-amino-9H-purin-9-yl)ethoxy]methyl]phosphonate116384-53-344 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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