(Z)-N,N'-dicyclohexylmorpholine-4-carboximidamide; {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(morpholin-4-yl)phosphinic acid

• ChemBase ID: 133074
• Molecular Formular: C31H52N9O8P
• Molecular Mass: 709.773841
• Monoisotopic Mass: 709.3676463
• SMILES: c1nc(c2c(n1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(N1CCOCC1)O)O)O)N.C1CCC(CC1)N/C(=N/C1CCCCC1)/N1CCOCC1
• Canonical SMILES: C1CCC(CC1)N/C(=N/C1CCCCC1)/N1CCOCC1.O[C@@H]1[C@@H](COP(=O)(N2CCOCC2)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
• InChI: InChI=1S/C17H31N3O.C14H21N6O7P/c1-3-7-15(8-4-1)18-17(20-11-13-21-14-12-20)19-16-9-5-2-6-10-16;15-12-9-13(17-6-16-12)20(7-18-9)14-11(22)10(21)8(27-14)5-26-28(23,24)19-1-3-25-4-2-19/h15-16H,1-14H2,(H,18,19);6-8,10-11,14,21-22H,1-5H2,(H,23,24)(H2,15,16,17)/t;8-,10-,11-,14-/m.1/s1
• InChIKey: VYSFOCCDQZWOQI-HZGXGGOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N,N'-dicyclohexylmorpholine-4-carboximidamide; {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(morpholin-4-yl)phosphinic acid
• IUPAC Traditional name: (Z)-N,N'-dicyclohexylmorpholine-4-carboximidamide; [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(morpholin-4-yl)phosphinic acid
• Synonyms: Adenosine 5′-monophosphomorpholidate 4-morpholine-N,N′-dicyclohexylcarboxamidine salt

Database IDs

• CAS Number: 24558-92-7
• MDL Number: MFCD00171627
• PubChem SID: 162227351
• PubChem CID: 25098582

CALCULATED PROPERTIES

• Acid pKa: 2.3175173
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -4.9717603
• LogD (pH = 7.4): -4.9375076
• Log P: -5.0703573
• Molar Refractivity: 94.4718 cm^3
• Polarizability: 37.014835 Å^3
• Polar Surface Area: 178.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-40
• Safety Statements: 24-36-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H351
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: -20°C