5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxytetrahydrofuran-3-Yl Dihydrogen Phosphate

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

6-aminopurines

Organic compounds

Organoheterocyclic compounds

Imidazopyrimidines

Purines and purine derivatives

Calculated Property

kind Value Source
logP -2.9 ALOGPS
logS -2 ALOGPS
Water Solubility 3.25e+00 g/l ALOGPS
logP -4.2 ChemAxon
IUPAC Name {[(3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid ChemAxon
Traditional IUPAC Name [(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid ChemAxon
Molecular Weight 317.1952 ChemAxon
Monoisotopic Weight 317.052519653 ChemAxon
SMILES NC1=NC=NC2=C1N=CN2[C@@H]1OC[C@@H](OP(O)(O)=O)[C@H]1O ChemAxon
Molecular Formula C9H12N5O6P ChemAxon
InChI InChI=1S/C9H12N5O6P/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(15)4(1-19-9)20-21(16,17)18/h2-4,6,9,15H,1H2,(H2,10,11,12)(H2,16,17,18)/t4-,6-,9-/m1/s1 ChemAxon
InChIKey InChIKey=IJEJRDCFMFEDGL-NVMQTXNBSA-N ChemAxon
Polar Surface Area (PSA) 165.84 ChemAxon
Refractivity 68.11 ChemAxon
Polarizability 26.83 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 9 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 0.84 ChemAxon
pKa (strongest basic) 4.93 ChemAxon
Physiological Charge -2 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon