4,6-diamino-5-nitrosopyrimidin-2-ol

• ChemBase ID: 132908
• Molecular Formular: C4H5N5O2
• Molecular Mass: 155.1148
• Monoisotopic Mass: 155.04432443
• SMILES: c1(c(nc(nc1N)O)N)N=O
• Canonical SMILES: O=Nc1c(N)nc(nc1N)O
• InChI: InChI=1S/C4H5N5O2/c5-2-1(9-11)3(6)8-4(10)7-2/h(H5,5,6,7,8,10)
• InChIKey: PIWUDVSEKJAPLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-diamino-5-nitrosopyrimidin-2-ol
• IUPAC Traditional name: 4,6-diamino-5-nitrosopyrimidin-2-ol
• Synonyms: 4,6-Diamino-2-hydroxy-5-nitrosopyrimidine

Database IDs

• CAS Number: 89033-55-6
• MDL Number: MFCD00056032
• PubChem SID: 162227185; 24894314
• PubChem CID: 319640

CALCULATED PROPERTIES

• Acid pKa: 12.717344
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.3319019
• LogD (pH = 7.4): 1.3337023
• Log P: 1.3337274
• Molar Refractivity: 40.2504 cm^3
• Polarizability: 12.687148 Å^3
• Polar Surface Area: 127.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves