(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol hydrate

• ChemBase ID: 153114
• Molecular Formular: C10H15N5O4
• Molecular Mass: 269.2572
• Monoisotopic Mass: 269.11240399
• SMILES: c1nc(c2c(n1)n(cn2)[C@H]1C[C@@H]([C@H](O1)CO)O)N.O
• Canonical SMILES: OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2N.O
• InChI: InChI=1S/C10H13N5O3.H2O/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7;/h3-7,16-17H,1-2H2,(H2,11,12,13);1H2/t5-,6+,7+;/m0./s1
• InChIKey: WZJWHIMNXWKNTO-VWZUFWLJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol hydrate
• IUPAC Traditional name: 2-deoxyadenosine hydrate
• Synonyms: 9-(2-Deoxy-β-D-ribofuranosyl)adenine; Adenine deoxyriboside; 2′-Deoxyadenosine; 9-(2-脱氧-β-D-呋喃核糖基)腺嘌呤; 脱氧腺嘌呤核苷; 2′-脱氧腺苷

Database IDs

• CAS Number: 16373-93-6
• EC Number: 213-488-7
• MDL Number: MFCD00149364
• Beilstein Number: 91015
• PubChem SID: 162247254
• PubChem CID: 9549172

CALCULATED PROPERTIES

• Acid pKa: 13.886734
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.3084757
• LogD (pH = 7.4): -1.1920376
• Log P: -1.1903259
• Molar Refractivity: 61.6849 cm^3
• Polarizability: 23.860369 Å^3
• Polar Surface Area: 119.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-187 °C (dec.)(lit.)

Safety Information

• RTECS: AU7358600
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 98-100%
• Salt Data: H2O
• Description: Tautomers
• Empirical Formula (Hill Notation): C10H13N5O3 · H2O
• Classification: Genuine Natural Compounds