1-(2,5-dideoxy-5-pyrrolidin-1-yl-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring,which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Pyrimidones

Organic compounds

Organoheterocyclic compounds

Diazines

Pyrimidines and pyrimidine derivatives

Calculated Property

kind Value Source
logP -0.4 ALOGPS
logS -0.87 ALOGPS
Water Solubility 3.99e+01 g/l ALOGPS
logP -0.26 ChemAxon
IUPAC Name 1-[(2S,4R,5S)-4-hydroxy-5-(pyrrolidin-1-ylmethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione ChemAxon
Traditional IUPAC Name 1-[(2S,4R,5S)-4-hydroxy-5-(pyrrolidin-1-ylmethyl)oxolan-2-yl]-5-methyl-3H-pyrimidine-2,4-dione ChemAxon
Molecular Weight 295.3342 ChemAxon
Monoisotopic Weight 295.153206175 ChemAxon
SMILES [H][C@@]1(O)C[C@]([H])(O[C@@]1([H])CN1CCCC1)N1C=C(C)C(=O)NC1=O ChemAxon
Molecular Formula C14H21N3O4 ChemAxon
InChI InChI=1S/C14H21N3O4/c1-9-7-17(14(20)15-13(9)19)12-6-10(18)11(21-12)8-16-4-2-3-5-16/h7,10-12,18H,2-6,8H2,1H3,(H,15,19,20)/t10-,11+,12+/m1/s1 ChemAxon
InChIKey InChIKey=XUSBTLVYPZUOAW-WOPDTQHZSA-N ChemAxon
Polar Surface Area (PSA) 82.11 ChemAxon
Refractivity 74.68 ChemAxon
Polarizability 30.16 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 9.99 ChemAxon
pKa (strongest basic) 8.78 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Ribonuclease pancreatic : in Human