(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-[hydroxy(2H2)methyl]oxolan-3-ol hydrate

• ChemBase ID: 135885
• Molecular Formular: C10H15N5O4
• Molecular Mass: 269.2572
• Monoisotopic Mass: 269.11240399
• SMILES: C([C@@H]1[C@H](C[C@@H](O1)n1cnc2c1ncnc2N)O)O.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-[hydroxy(^2H₂)methyl]oxolan-3-ol hydrate
• IUPAC Traditional name: (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[hydroxy(^2H₂)methyl]oxolan-3-ol hydrate
• Synonyms: 2-Deoxyadenosine-ribose-5,5-d2 monohydrate; 2-脱氧腺苷-核糖-5,5-d2 一水合物

Database IDs

• CAS Number: 478510-81-5
• MDL Number: MFCD08459908
• PubChem SID: 162230156
• PubChem CID: 71309463

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

• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Isotopic Purity: 97 atom % D
• Mol. Weight: mol wt 271.23 by atom % calculation
• Empirical Formula (Hill Notation): C10D2H13N5O4

DETAILS

Sigma Aldrich - 616176

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.