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
NNNH2NNOPOHOOHH2O
EtherPhosphonatePrimary 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 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
5
Stereocentres
Rin SMILES atom order

Hazards

Danger
Acute Toxic (GHS06)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P316, P321, P330, P405, P501

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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Type any one amount. The others follow from the molar mass.

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Tenofovir147127-20-6Anhydrous (S)-Tenofovir147127-19-3Anhydrous, enantiomer

Similar compounds

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 S-9-(2-Hydroxypropyl)adenine14047-27-954 % similar D-(-)-9-(2-Hydroxypropyl)adenine14047-28-054 % similar Tenofovir disoproxil fumarate202138-50-952 % similar Tenofovir alafenamide379270-37-850 % similar Tenofovir alafenamide fumarate1392275-56-747 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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