(Z)-N,N'-dicyclohexylmorpholine-4-carboximidamide; {[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(morpholin-4-yl)phosphinic acid

• ChemBase ID: 133533
• Molecular Formular: C30H51N6O10P
• Molecular Mass: 686.733901
• Monoisotopic Mass: 686.34042849
• SMILES: c1cn(c(=O)[nH]c1=O)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(N1CCOCC1)O)O)O.C1CCC(CC1)N/C(=N/C1CCCCC1)/N1CCOCC1
• Canonical SMILES: C1CCC(CC1)N/C(=N/C1CCCCC1)/N1CCOCC1.O=c1ccn(c(=O)[nH]1)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(N1CCOCC1)O
• InChI: InChI=1S/C17H31N3O.C13H20N3O9P/c1-3-7-15(8-4-1)18-17(20-11-13-21-14-12-20)19-16-9-5-2-6-10-16;17-9-1-2-16(13(20)14-9)12-11(19)10(18)8(25-12)7-24-26(21,22)15-3-5-23-6-4-15/h15-16H,1-14H2,(H,18,19);1-2,8,10-12,18-19H,3-7H2,(H,21,22)(H,14,17,20)/t;8-,10-,11-,12-/m.1/s1
• InChIKey: RUAYLFCHPJYFJL-HVVPPSBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N,N'-dicyclohexylmorpholine-4-carboximidamide; {[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-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-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(morpholin-4-yl)phosphinic acid
• Synonyms: Uridine 5′-monophosphomorpholidate 4-morpholine-N,N′-dicyclohexylcarboxamidine salt

Database IDs

• CAS Number: 24558-91-6
• MDL Number: MFCD00078808
• PubChem SID: 162227810
• PubChem CID: 11650518

CALCULATED PROPERTIES

• Acid pKa: 2.3192427
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -5.1982465
• LogD (pH = 7.4): -5.2625203
• Log P: -2.8848324
• Molar Refractivity: 83.8418 cm^3
• Polarizability: 33.386974 Å^3
• Polar Surface Area: 158.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter