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144822-48-0

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Basic Information
CAS No.: 144822-48-0
Name: 1-[5-O-[Bis(4-methoxyphenyl)phenylmethyl]-2-deoxy-2-fluoro-beta-D-arabinofuranosyl]-5-methyl-2,4(1H,3H)-pyrimidinedione
Article Data: 3
Molecular Structure:
Molecular Structure of 144822-48-0 (1-[5-O-[Bis(4-methoxyphenyl)phenylmethyl]-2-deoxy-2-fluoro-beta-D-arabinofuranosyl]-5-methyl-2,4(1H,3H)-pyrimidinedione)
Formula: C31H31FN2O7
Molecular Weight: 562.595
Synonyms: 1-[(3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenyl-methoxy]methyl]-3-fluoro-4-hydroxy-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione;1-{5-O-[Bis-(4-methoxyphenyl)-phenylmethyl]-2-deoxy-2-fluoro--D-arabinofuranosyl}-5-methyl-2,4(1H,3H)-pyrimidinedione;
Density: 1.36 g/cm3
PSA: 112.01000
LogP: 3.46730
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Specification

The 1-[5-O-[Bis(4-methoxyphenyl)phenylmethyl]-2-deoxy-2-fluoro-beta-D-arabinofuranosyl]-5-methyl-2,4(1H,3H)-pyrimidinedione, with the CAS registry number 144822-48-0, has the systematic name of 1-[(3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenyl-methoxy]methyl]-3-fluoro-4-hydroxy-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione. The molecular formula of the chemical is C31H31FN2O7.

The characteristics of this chemical are as followings: (1)ACD/LogP: 5.42; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 5.42; (4)ACD/LogD (pH 7.4): 5.41 ; (5)#H bond acceptors: 9; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 10; (8)Polar Surface Area: 106.56 Å2; (9)Index of Refraction: 1.639; (10)Molar Refractivity: 148.26 cm3; (11)Molar Volume: 411.7 cm3; (12)Polarizability: 58.77×10-24cm3; (13)Surface Tension: 61.7 dyne/cm; (14)Density: 1.36 g/cm3.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cc1cn(c(=O)[nH]c1=O)C2C(C(C(O2)COC(c3ccccc3)(c4ccc(cc4)OC)c5ccc(cc5)OC)O)F
(2)InChI: InChI=1/C31H31FN2O7/c1-19-17-34(30(37)33-28(19)36)29-26(32)27(35)25(41-29)18-40-31(20-7-5-4-6-8-20,21-9-13-23(38-2)14-10-21)22-11-15-24(39-3)16-12-22/h4-17,25-27,29,35H,18H2,1-3H3,(H,33,36,37)/t25-,26+,27-,29?/m1/s1
(3)InChIKey: RWIIURMGSYIIES-CRNBIQPQBQ