5'-{5-[(dimethylamino)methyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl}-4'-methoxy-1,5-dimethyl-2',5',7',8'-tetrahydrospiro[1,5-diazinane-3,6'-naphtho[2,3-d][1,3]dioxole]-2,4,6-trione

• ChemBase ID: 195013
• Molecular Formular: C26H31N5O9
• Molecular Mass: 557.55244
• Monoisotopic Mass: 557.2121776
• SMILES: C12(C(=O)N(C(=O)N(C1=O)C)C)C(C1(C(=O)N(C(=O)N(C1=O)C)C)CN(C)C)c1c(c3c(cc1CC2)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C(C1(CC2)C(=O)N(C)C(=O)N(C1=O)C)C1(CN(C)C)C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C26H31N5O9/c1-27(2)11-26(21(34)30(5)24(37)31(6)22(26)35)18-15-13(10-14-16(17(15)38-7)40-12-39-14)8-9-25(18)19(32)28(3)23(36)29(4)20(25)33/h10,18H,8-9,11-12H2,1-7H3
• InChIKey: AFDDXAYNXRNNEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5'-{5-[(dimethylamino)methyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl}-4'-methoxy-1,5-dimethyl-2',5',7',8'-tetrahydrospiro[1,5-diazinane-3,6'-naphtho[2,3-d][1,3]dioxole]-2,4,6-trione
• IUPAC Traditional name: (3r)-5'-{5-[(dimethylamino)methyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl}-4'-methoxy-1,5-dimethyl-2',5',7',8'-tetrahydrospiro[1,5-diazinane-3,6'-naphtho[2,3-d][1,3]dioxole]-2,4,6-trione

Database IDs

• PubChem SID: 164250923
• PubChem CID: 3822371

CALCULATED PROPERTIES

• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): -3.0736437
• LogD (pH = 7.4): -1.394341
• Log P: 0.006380811
• Molar Refractivity: 136.8984 cm^3
• Polarizability: 53.037716 Å^3
• Polar Surface Area: 146.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds