1-(5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-hydroxyoxolan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 155460
• Molecular Formular: C30H30N2O7
• Molecular Mass: 530.5684
• Monoisotopic Mass: 530.20530131
• SMILES: COc1ccc(cc1)C(c1ccccc1)(c1ccc(cc1)OC)OCC1C(CC(O1)n1ccc(=O)[nH]c1=O)O
• Canonical SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OCC1OC(CC1O)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C30H30N2O7/c1-36-23-12-8-21(9-13-23)30(20-6-4-3-5-7-20,22-10-14-24(37-2)15-11-22)38-19-26-25(33)18-28(39-26)32-17-16-27(34)31-29(32)35/h3-17,25-26,28,33H,18-19H2,1-2H3,(H,31,34,35)
• InChIKey: BYGKUWPLEGHFKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-hydroxyoxolan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-(5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-hydroxyoxolan-2-yl)-3H-pyrimidine-2,4-dione
• Synonyms: DMT-dU; 5′-O-(4,4′-Dimethoxytrityl)-2′-deoxyuridine

Database IDs

• CAS Number: 23669-79-6
• EC Number: 245-814-9
• MDL Number: MFCD00063410
• PubChem SID: 24894097; 162249598
• PubChem CID: 4546071

CALCULATED PROPERTIES

• Acid pKa: 9.705735
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.9701083
• LogD (pH = 7.4): 3.9680169
• Log P: 3.970135
• Molar Refractivity: 143.7827 cm^3
• Polarizability: 55.690063 Å^3
• Polar Surface Area: 106.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/22-36/37/38
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H332-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C30H30N2O7