2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-3,4-dihydropteridin-4-one

• ChemBase ID: 3523
• Molecular Formular: C9H11N5O3
• Molecular Mass: 237.21534
• Monoisotopic Mass: 237.08618924
• SMILES: C[C@@H](O)[C@@H](O)c1cnc2nc(N)[nH]c(=O)c2n1
• Canonical SMILES: C[C@H]([C@H](c1cnc2c(n1)c(=O)[nH]c(n2)N)O)O
• InChI: InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m1/s1
• InChIKey: LHQIJBMDNUYRAM-AWFVSMACSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-3,4-dihydropteridin-4-one
• IUPAC Traditional name: @biopterin
• Synonyms: Biopterin

Database IDs

• PubChem SID: 46505723; 160966962
• PubChem CID: 444475

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.986442
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.7054503
• LogD (pH = 7.4): -1.706419
• Log P: -1.705424
• Molar Refractivity: 58.5665 cm^3
• Polarizability: 21.296896 Å^3
• Polar Surface Area: 133.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.12
• LOG S: -1.81
• Solubility (Water): 3.71e+00 g/l

DETAILS

DrugBank - DB03886

• Drug Groups: experimental
• Description: A natural product that has been considered as a growth factor for some insects. [PubChem]