(3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl}methyl)-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol

• ChemBase ID: 6214
• Molecular Formular: C13H19N5OS
• Molecular Mass: 293.38786
• Monoisotopic Mass: 293.13103125
• SMILES: c1nc(c2c(c(CN3C[C@H](CSC)[C@H](C3)O)c[nH]2)n1)N
• Canonical SMILES: CSC[C@H]1CN(C[C@@H]1O)Cc1c[nH]c2c1ncnc2N
• InChI: InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m1/s1
• InChIKey: NTHMDFGHOCNNOE-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl}methyl)-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl}methyl)-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol
• Synonyms: (3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-[(METHYLSULFANYL)METHYL]PYRROLIDIN-3-OL

Database IDs

• PubChem SID: 160969639; 99445077
• PubChem CID: 656970

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.468166
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.6344416
• LogD (pH = 7.4): -0.8867275
• Log P: 0.44147867
• Molar Refractivity: 82.5162 cm^3
• Polarizability: 32.25976 Å^3
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.07
• LOG S: -2.47
• Solubility (Water): 9.96e-01 g/l

DETAILS

DrugBank - DB08606

Drug information: experimental