2-amino-6-(1,2-dihydroxypropyl)-3,4,5,6,7,8-hexahydropteridin-4-one dihydrochloride

• ChemBase ID: 103935
• Molecular Formular: C9H17Cl2N5O3
• Molecular Mass: 314.16898
• Monoisotopic Mass: 313.07084479
• SMILES: Cl.Cl.CC(O)C(O)C1CNc2c(N1)c(=O)[nH]c(N)n2
• Canonical SMILES: CC(C(C1CNc2c(N1)c(=O)[nH]c(n2)N)O)O.Cl.Cl
• InChI: InChI=1S/C9H15N5O3.2ClH/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7;;/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17);2*1H
• InChIKey: RKSUYBCOVNCALL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(1,2-dihydroxypropyl)-3,4,5,6,7,8-hexahydropteridin-4-one dihydrochloride
• IUPAC Traditional name: 5,6,7,8-tetrahydrobiopterin dihydrochloride
• Synonyms: (6R)-BH4-Amino-6-(1,2-dihydroxy-propyl)-5,6,7,8-tetrahydro-4(1H)-pteridinone dihydrochloride; (6R)-5,6,7,8-TETRAHYDRO-L-BIOPTERIN

Database IDs

• CAS Number: 17528-72-2
• PubChem SID: 162090889
• PubChem CID: 44134962

CALCULATED PROPERTIES

• Acid pKa: 11.118297
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -2.373985
• LogD (pH = 7.4): -2.3219085
• Log P: -2.3211265
• Molar Refractivity: 68.6334 cm^3
• Polarizability: 22.361328 Å^3
• Polar Surface Area: 132.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C, Desiccate
• RTECS: UO3516000

DETAILS

MP Biomedicals - 02153622

Dihydrochloride
A co-factor for nitric oxide synthase.