6-amino-5-nitrosopyrimidine-2,4-diol

• ChemBase ID: 138623
• Molecular Formular: C4H4N4O3
• Molecular Mass: 156.09956
• Monoisotopic Mass: 156.02834001
• SMILES: c1(c(nc(nc1O)O)N)N=O
• Canonical SMILES: O=Nc1c(N)nc(nc1O)O
• InChI: InChI=1S/C4H4N4O3/c5-2-1(8-11)3(9)7-4(10)6-2/h(H4,5,6,7,9,10)
• InChIKey: DKPCSXFEWFSECE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-nitrosopyrimidine-2,4-diol
• IUPAC Traditional name: 6-amino-5-nitrosopyrimidine-2,4-diol
• Synonyms: 6-Amino-2,4-dihydroxy-5-nitrosopyrimidine; 6-氨基-2,4-二羟基-5-亚硝基嘧啶

Database IDs

• CAS Number: 5442-24-0
• EC Number: 226-633-4
• MDL Number: MFCD00012340
• PubChem SID: 162232875
• PubChem CID: 79510

CALCULATED PROPERTIES

• Acid pKa: 10.728801
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.2090853
• LogD (pH = 7.4): 1.208888
• Log P: 1.209088
• Molar Refractivity: 37.5309 cm^3
• Polarizability: 12.228506 Å^3
• Polar Surface Area: 121.69 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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C4H4N4O3