[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

• ChemBase ID: 105395
• Molecular Formular: C10H15N5O10P2
• Molecular Mass: 427.201122
• Monoisotopic Mass: 427.02941497
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
• Canonical SMILES: O[C@@H]1[C@@H](COP(=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
• InChI: InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
• InChIKey: XTWYTFMLZFPYCI-KQYNXXCUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
• IUPAC Traditional name: adenosine-diphosphate
• Synonyms: 5′-ADP; Adenosine 5′-diphosphate; ADP; ADENOSINE-5'-DIPHOSPHATE FREE ACID; 腺苷-5′-二磷酸

Database IDs

• CAS Number: 58-64-0
• EC Number: 200-392-5
• MDL Number: MFCD00066473
• Beilstein Number: 67722
• PubChem SID: 24845212; 162092341
• PubChem CID: 6022

CALCULATED PROPERTIES

• Acid pKa: 1.7714787
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): -7.1348915
• LogD (pH = 7.4): -7.671735
• Log P: -4.982523
• Molar Refractivity: 84.9414 cm^3
• Polarizability: 33.853855 Å^3
• Polar Surface Area: 232.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C
• RTECS: AU7467000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... HSP90AA1(3320), P2RY1(5028)

Product Information

• Purity: ≥95% (HPLC); 96-99%
• Impurities: ≤15.0% water (KFT)
• Shipped in: dry ice
• Empirical Formula (Hill Notation): C10H15N5O10P2

DETAILS

MP Biomedicals - 02160053

(ADP) Free Acid Crystalline Purity: 96-99%