7-(3-chloro-2-hydroxypropyl)-1,3-dimethyl-8-nitro-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 83659
• Molecular Formular: C10H12ClN5O5
• Molecular Mass: 317.68578
• Monoisotopic Mass: 317.05269619
• SMILES: n1c([N+](=O)[O-])n(c2c1n(c(=O)n(c2=O)C)C)CC(O)CCl
• Canonical SMILES: ClCC(Cn1c(nc2c1c(=O)n(C)c(=O)n2C)[N+](=O)[O-])O
• InChI: InChI=1S/C10H12ClN5O5/c1-13-7-6(8(18)14(2)10(13)19)15(4-5(17)3-11)9(12-7)16(20)21/h5,17H,3-4H2,1-2H3
• InChIKey: URUVICCHNUZCJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chloro-2-hydroxypropyl)-1,3-dimethyl-8-nitro-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 7-(3-chloro-2-hydroxypropyl)-1,3-dimethyl-8-nitropurine-2,6-dione
• Synonyms: 7-(3-chloro-2-hydroxypropyl)-1,3-dimethyl-8-nitro-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Database IDs

• MDL Number: MFCD00126644
• PubChem SID: 162070776
• PubChem CID: 2780686

CALCULATED PROPERTIES

• Acid pKa: 13.875918
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.112743504
• LogD (pH = 7.4): 0.11274336
• Log P: 0.112743504
• Molar Refractivity: 71.935 cm^3
• Polarizability: 26.225706 Å^3
• Polar Surface Area: 124.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true