1-{9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}-1-hydroxyguanidine hydrochloride

• ChemBase ID: 155249
• Molecular Formular: C11H16ClN7O5
• Molecular Mass: 361.74164
• Monoisotopic Mass: 361.09014433
• SMILES: c1nc2c(c(n1)N(C(=N)N)O)ncn2C1C(C(C(O1)CO)O)O.Cl
• Canonical SMILES: OCC1OC(C(C1O)O)n1cnc2c1ncnc2N(C(=N)N)O.Cl
• InChI: InChI=1S/C11H15N7O5.ClH/c12-11(13)18(22)9-5-8(14-2-15-9)17(3-16-5)10-7(21)6(20)4(1-19)23-10;/h2-4,6-7,10,19-22H,1H2,(H3,12,13);1H
• InChIKey: IPWZIZZGPBZNQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}-1-hydroxyguanidine hydrochloride
• IUPAC Traditional name: 1-{9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl}-1-hydroxyguanidine hydrochloride
• Synonyms: 6-(1-Hydroxyguanidino)purine riboside hydrochloride

Database IDs

• CAS Number: 130052-31-2
• PubChem SID: 162249387
• PubChem CID: 45157675

CALCULATED PROPERTIES

• Acid pKa: 12.416091
• H Acceptors: 11
• H Donor: 6
• LogD (pH = 5.5): -3.5399044
• LogD (pH = 7.4): -2.5474157
• Log P: -2.4933033
• Molar Refractivity: 95.2277 cm^3
• Polarizability: 28.982761 Å^3
• Polar Surface Area: 186.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ~90% (TLC)
• Empirical Formula (Hill Notation): C11H15N7O5 · HCl