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81246-76-6

Basic Information
CAS No.: 81246-76-6
Name: Cytidine,N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]- (9CI)
Article Data: 3
Cas Database
Molecular Structure:
Molecular Structure of 81246-76-6 (Cytidine,N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]- (9CI))
Formula: C37H35N3O8
Molecular Weight: 649.7
Synonyms: Cytidine,N-benzoyl-5'-O-[a,a-bis(p-methoxyphenyl)benzyl]-(7CI);
EINECS: 2017-001-1
Density: 1.313 g/cm3
Melting Point: 132-135°C
Boiling Point: N/A
Flash Point: N/A
Solubility: N/A
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 141.37000
LogP: 4.21370
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Specification

The N-Benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]cytidine with its cas register number is 81246-76-6. It also can be called as N4-Benzoyl-5'-O-DMT-D-cytidine and the Systematic name about this chemical is N-[1-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenyl-methoxy]methyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]-2-oxo-pyrimidin-4-yl]benzamide.

Physical properties about N-Benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]cytidine are: (1)ACD/LogP: 5.60; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 5.596; (4) ACD/LogD (pH 7.4): 5.523; (5)ACD/BCF (pH 5.5): 10510.437; (6)ACD/BCF (pH 7.4): 8889.07; (7)ACD/KOC (pH 5.5): 26243.693; (8)ACD/KOC (pH 7.4): 22195.275; (9)#H bond acceptors: 11; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 139.15Å2; (13)Index of Refraction: 1.634; (14)Molar Refractivity: 176.971 cm3; (15)Molar Volume: 494.631 cm3; (16)Polarizability: 70.157x10-24cm3; (17)Surface Tension: 51.803 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: COc1ccc(cc1)C(c2ccccc2)(c3ccc(cc3)OC)OC[C@@H]4[C@@H]([C@@H]([C@@H](O4)n5ccc(nc5=O)NC(=O)c6ccccc6)O)O
(2)InChI: InChI=1/C37H35N3O8/c1-45-28-17-13-26(14-18-28)37(25-11-7-4-8-12-25,27-15-19-29(46-2)20-16-27)47-23-30-32(41)33(42)35(48-30)40-22-21-31(39-36(40)44)38-34(43)24-9-5-3-6-10-24/h3-22,30,32-33,35,41-42H,23H2,1-2H3,(H,38,39,43,44)/t30-,32+,33+,35-/m1/s1
(3)InChIKey: KCLOEKUQZJAMFG-MDQANTRUBQ
(4)Std. InChI: InChI=1S/C37H35N3O8/c1-45-28-17-13-26(14-18-28)37(25-11-7-4-8-12-25,27-15-19-29(46-2)20-16-27)47-23-30-32(41)33(42)35(48-30)40-22-21-31(39-36(40)44)38-34(43)24-9-5-3-6-10-24/h3-22,30,32-33,35,41-42H,23H2,1-2H3,(H,38,39,43,44)/t30-,32+,33+,35-/m1/s1
(5)Std. InChIKey: KCLOEKUQZJAMFG-MDQANTRUSA-N