(3aS,4R,6S,6aS)-4-(6-amino-9H-purin-9-yl)-2-hydroxy-6-(hydroxymethyl)-tetrahydro-2H-1,3,5,2$l^{5}-furo[3,4-d][1,3,2$l^{5}]dioxaphosphol-2-one; 1,3-dicyclohexylguanidine

• ChemBase ID: 91891
• Molecular Formular: C23H37N8O6P
• Molecular Mass: 552.563641
• Monoisotopic Mass: 552.25736757
• SMILES: O1[C@@H]2[C@@H]([C@H](n3c4ncnc(c4nc3)N)O[C@H]2CO)OP1(=O)O.N(C1CCCCC1)C(=N)NC1CCCCC1
• Canonical SMILES: N=C(NC1CCCCC1)NC1CCCCC1.OC[C@@H]1O[C@H]([C@@H]2[C@H]1OP(=O)(O2)O)n1cnc2c1ncnc2N
• InChI: InChI=1S/C13H25N3.C10H12N5O6P/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h11-12H,1-10H2,(H3,14,15,16);2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t;4-,6-,7-,10+/m.0/s1
• InChIKey: CTLBGMGKAXRJFE-CPGLXCLJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,4R,6S,6aS)-4-(6-amino-9H-purin-9-yl)-2-hydroxy-6-(hydroxymethyl)-tetrahydro-2H-1,3,5,2$l^{5}-furo[3,4-d][1,3,2$l^{5}]dioxaphosphol-2-one; 1,3-dicyclohexylguanidine
• IUPAC Traditional name: (3aS,4R,6S,6aS)-4-(6-aminopurin-9-yl)-2-hydroxy-6-(hydroxymethyl)-tetrahydro-1,3,5,2$l^{5}-furo[3,4-d][1,3,2$l^{5}]dioxaphosphol-2-one; 1,3-dicyclohexylguanidine
• Synonyms: Adenosine-2',3'-cyclic phosphate, dicyclohexyl guanidinium salt

Database IDs

• CAS Number: 634-01-5
• MDL Number: MFCD00172377
• PubChem SID: 162078589
• PubChem CID: 71299576

CALCULATED PROPERTIES

• Acid pKa: 1.7148625
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -3.7343473
• LogD (pH = 7.4): -3.6950705
• Log P: -3.829829
• Molar Refractivity: 70.2895 cm^3
• Polarizability: 27.912537 Å^3
• Polar Surface Area: 154.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant