(3S,4S)-3-({2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase ID: 423508
• Molecular Formular: C12H19N5O3S
• Molecular Mass: 313.37596
• Monoisotopic Mass: 313.12086049
• SMILES: S1(=O)(=O)C[C@@H](Nc2nc(nc3c2CCNCC3)N)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1Nc1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C12H19N5O3S/c13-12-16-8-2-4-14-3-1-7(8)11(17-12)15-9-5-21(19,20)6-10(9)18/h9-10,14,18H,1-6H2,(H3,13,15,16,17)/t9-,10-/m1/s1
• InChIKey: FBECULXUSAMZHT-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3-({2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: (3S,4S)-3-({2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-4-hydroxy-1λ^6-thiolane-1,1-dione
• Synonyms: (3S*,4S*)-4-[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]tetrahydrothiophene-3-ol 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.575662
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -5.8096623
• LogD (pH = 7.4): -4.0151143
• Log P: -2.0266578
• Molar Refractivity: 79.8453 cm^3
• Polarizability: 30.368546 Å^3
• Polar Surface Area: 130.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -1.99
• LOG S: 0.5
• Polar Surface Area: 130.23 Å^2
• Rotatable Bonds: 2