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74405-40-6

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Basic Information
CAS No.: 74405-40-6
Name: 5'-O-(4,4'-Dimethoxytrityl)-thymidine-3'-O-succinic acid
Article Data: 6
Molecular Structure:
Molecular Structure of 74405-40-6 (5'-O-(4,4'-Dimethoxytrityl)-thymidine-3'-O-succinic acid)
Formula: C35H36N2O10
Molecular Weight: 644.678
Synonyms: 5'-O-(DMTr)thymidine 3'-O-succinate;5'-O-Dimethoxytrityl-3'-O-succinatothymidine;5'-O-(4,4'-Dimethoxytrityl)-thymidine-3'-O-succinic acid;5'-O-(p,p'-Dimethoxytrityl)thymidine 3'-(hydrogen succinate);
EINECS: 277-851-1
Density: 1.372 g/cm3
PSA: 155.38000
LogP: 3.93500
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Specification

The CAS register number of 5'-O-(4,4'-Dimethoxytrityl)-thymidine-3'-O-succinic acid is 74405-40-6. It also can be called as Thymidine, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]-, 3'-(hydrogen butanedioate) and the systematic name about this chemical is 1-{5-O-[bis(4-methoxyphenyl)(phenyl)methyl]-3-O-(3-carboxypropanoyl)-2-deoxypentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione. The molecular formula about this chemical is C35H36N2O10 and molecular weight is 644.68.

Physical properties about 5'-O-(4,4'-Dimethoxytrityl)-thymidine-3'-O-succinic acid are: (1)ACD/LogP: 5.20; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 417; (6)ACD/BCF (pH 7.4): 7; (7)ACD/KOC (pH 5.5): 1226; (8)ACD/KOC (pH 7.4): 19; (9)#H bond acceptors: 12; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 149.93Å2; (13)Index of Refraction: 1.637; (14)Molar Refractivity: 168.665 cm3; (15)Molar Volume: 469.79 cm3; (16)Polarizability: 66.864x10-24cm3; (17)Surface Tension: 65.793 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: COc1ccc(cc1)C(OCC2OC(CC2OC(=O)CCC(O)=O)N3\C=C(\C)C(=O)NC3=O)(c4ccccc4)c5ccc(OC)cc5
(2)InChI: InChI=1/C35H36N2O10/c1-22-20-37(34(42)36-33(22)41)30-19-28(47-32(40)18-17-31(38)39)29(46-30)21-45-35(23-7-5-4-6-8-23,24-9-13-26(43-2)14-10-24)25-11-15-27(44-3)16-12-25/h4-16,20,28-30H,17-19,21H2,1-3H3,(H,38,39)(H,36,41,42)
(3)InChIKey: ZGIVSINMMBIEBQ-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C35H36N2O10/c1-22-20-37(34(42)36-33(22)41)30-19-28(47-32(40)18-17-31(38)39)29(46-30)21-45-35(23-7-5-4-6-8-23,24-9-13-26(43-2)14-10-24)25-11-15-27(44-3)16-12-25/h4-16,20,28-30H,17-19,21H2,1-3H3,(H,38,39)(H,36,41,42)
(5)Std. InChIKey: ZGIVSINMMBIEBQ-UHFFFAOYSA-N