(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide

• ChemBase ID: 103971
• Molecular Formular: C13H16N6O4
• Molecular Mass: 320.30394
• Monoisotopic Mass: 320.12330302
• SMILES: O=C(NC1CC1)[C@H]1O[C@@H](n2cnc3c(ncnc23)N)[C@H](O)[C@@H]1O
• Canonical SMILES: O=C([C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)NC1CC1
• InChI: InChI=1S/C13H16N6O4/c14-10-6-11(16-3-15-10)19(4-17-6)13-8(21)7(20)9(23-13)12(22)18-5-1-2-5/h3-5,7-9,13,20-21H,1-2H2,(H,18,22)(H2,14,15,16)/t7-,8+,9-,13+/m0/s1
• InChIKey: MYNRELUCFAQMFC-QRIDJOKKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
• IUPAC Traditional name: (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
• Synonyms: 5′-(N-Cyclopropyl)carboxamidoadenosine; CPCA; 5'-(N-CYCLOPROPYL)-CARBOXAMIDOADENOSINE

Database IDs

• CAS Number: 50908-62-8
• MDL Number: MFCD00055130
• PubChem SID: 162090895; 24892310
• PubChem CID: 10403711

CALCULATED PROPERTIES

• Acid pKa: 12.392377
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -2.003521
• LogD (pH = 7.4): -1.8900574
• Log P: -1.8883914
• Molar Refractivity: 76.9931 cm^3
• Polarizability: 29.929012 Å^3
• Polar Surface Area: 148.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: VJ2223500
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 26/27/28
• Safety Statements: 22-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330
• GHS Precautionary statements: P260-P264-P280-P284-P302 + P350-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1

DETAILS

MP Biomedicals - 02153743

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