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Basic Information
CAS No.: 112897-99-1
Name: 5'-O-[Bis(4-methoxyphenyl)phenylmethyl]cytidine
Molecular Structure:
Molecular Structure of 112897-99-1 (5'-O-[Bis(4-methoxyphenyl)phenylmethyl]cytidine)
Formula: C30H31N3O7
Molecular Weight: 545.592
Synonyms: Capecitabine intermediates
Density: 1.344 g/cm3
Boiling Point: 742.535 °C at 760 mmHg
Flash Point: 402.871 °C
Appearance: Powder
PSA: 139.28000
LogP: 2.81300
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Specification

This chemical is called 5'-O-[Bis(4-methoxyphenyl)phenylmethyl]cytidine, and its CAS registry number is 112897-99-1. With the molecular formula of C30H31N3O7, its molecular weight is 545.58.

Other characteristics of the 5'-O-[Bis(4-methoxyphenyl)phenylmethyl]cytidine can be summarised as followings: (1)ACD/LogP: 2.51; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 2050; (6)ACD/BCF (pH 7.4): 2064; (7)ACD/KOC (pH 5.5): 8155; (8)ACD/KOC (pH 7.4): 8207; (9)#H bond acceptors: 10; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 136.07 Å2; (13)Index of Refraction: 1.635; (14)Molar Refractivity: 145.264 cm3; (15)Molar Volume: 405.867 cm3; (16)Polarizability: 57.587×10-24cm3; (17)Surface Tension: 52.643 dyne/cm; (18)Density: 1.344 g/cm3; (19)Flash Point: 402.871 °C; (20)Enthalpy of Vaporization: 113.64 kJ/mol; (21)Boiling Point: 742.535 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C. 

You can still convert the following datas into molecular structure: 
(1)SMILES: COc1ccc(cc1)C(OC[C@H]3O[C@@H](N2/C=C\C(\N)=N/C2=O)[C@H](O)[C@@H]3O)(c4ccccc4)c5ccc(OC)cc5
(2)InChI: InChI=1/C30H31N3O7/c1-37-22-12-8-20(9-13-22)30(19-6-4-3-5-7-19,21-10-14-23(38-2)15-11-21)39-18-24-26(34)27(35)28(40-24)33-17-16-25(31)32-29(33)36/h3-17,24,26-28,34-35H,18H2,1-2H3,(H2,31,32,36)/t24-,26-,27-,28-/m1/s1
(3)InChIKey: SUENBDLQORXVMC-YULOIDQLBE