(2R,3R,4S,5R)-2-(6-{[(2-hydroxy-5-nitrophenyl)methyl]sulfanyl}-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase ID: 133622
• Molecular Formular: C17H17N5O7S
• Molecular Mass: 435.41118
• Monoisotopic Mass: 435.08486891
• SMILES: c1cc(c(cc1[N+](=O)[O-])CSc1c2c(ncn1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2SCc1cc(ccc1O)[N+](=O)[O-]
• InChI: InChI=1S/C17H17N5O7S/c23-4-11-13(25)14(26)17(29-11)21-7-20-12-15(21)18-6-19-16(12)30-5-8-3-9(22(27)28)1-2-10(8)24/h1-3,6-7,11,13-14,17,23-26H,4-5H2/t11-,13-,14-,17-/m1/s1
• InChIKey: UNTSTPIAQOSGHD-LSCFUAHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R)-2-(6-{[(2-hydroxy-5-nitrophenyl)methyl]sulfanyl}-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC Traditional name: (2R,3R,4S,5R)-2-(6-{[(2-hydroxy-5-nitrophenyl)methyl]sulfanyl}purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• Synonyms: 6-[(2-Hydroxy-5-nitrobenzyl)thio]-9-β-D-ribofuranosylpurine; S-(2-Hydroxy-5-nitrobenzyl)-6-thioinosine; 6-[(2-羟基-5-硝基苄基)硫基]-9-β-D-呋喃核糖基嘌呤; S-(2-羟基-5-硝基苄基)-6-硫肌苷

Database IDs

• CAS Number: 56964-73-9
• MDL Number: MFCD00005744
• PubChem SID: 162227899; 24895821
• PubChem CID: 20055595

CALCULATED PROPERTIES

• Acid pKa: 6.7816753
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): 0.5654064
• LogD (pH = 7.4): -0.07716212
• Log P: 0.6232932
• Molar Refractivity: 105.2215 cm^3
• Polarizability: 40.421154 Å^3
• Polar Surface Area: 179.57 Å^2
• Rotatable Bonds: 6
• 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
• Storage Temperature: -20°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C17H17N5O7S