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124012-42-6

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Basic Information
CAS No.: 124012-42-6
Name: Galocitabine
Article Data: 3
Molecular Structure:
Molecular Structure of 124012-42-6 (Galocitabine)
Formula: C19H22FN3O8
Molecular Weight: 439.397
Synonyms: 5'-Deoxy-5-fluoro-N4-(3,4,5-trimethoxybenzoyl)cytidine;Galocitabine;Ro 09-1390;N-[1-(5-Deoxy-beta-D-ribofuranosyl)-5-fluoro-2-oxo-1,2-dihydro-4-pyrimidinyl]-3,4,5-trimethoxybenzamide;
Density: 1.52 g/cm3
PSA: 141.37000
LogP: 0.37260
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    Cytidine,5'-deoxy-5-fluoro-N-(3,4,5-trimethoxybenzoyl)-

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Specification

The CAS register number of Galocitabine is 124012-42-6. It also can be called as 5'-Deoxy-5-fluoro-N4-(3,4,5-trimethoxybenzoyl)cytidine and the IUPAC name about this chemical is N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide. The molecular formula about this chemical is C19H22FN3O8 and the molecular weight is 439.40.

Physical properties about Galocitabine are: (1)ACD/LogP: 1.12; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.1; (4)ACD/LogD (pH 7.4): 0.57; (5)ACD/BCF (pH 5.5): 4.03; (6)ACD/BCF (pH 7.4): 1.19; (7)ACD/KOC (pH 5.5): 93.49; (8)ACD/KOC (pH 7.4): 27.58; (9)#H bond acceptors: 11; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 108.36Å2; (13)Index of Refraction: 1.617; (14)Molar Refractivity: 100.62 cm3; (15)Molar Volume: 287.4 cm3; (16)Polarizability: 39.88x10-24cm3; (17)Surface Tension: 50.6 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: FC=1\C(=N/C(=O)N(C=1)[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)C)\NC(=O)c3cc(OC)c(OC)c(OC)c3
(2)InChI: InChI=1/C19H22FN3O8/c1-8-13(24)14(25)18(31-8)23-7-10(20)16(22-19(23)27)21-17(26)9-5-11(28-2)15(30-4)12(6-9)29-3/h5-8,13-14,18,24-25H,1-4H3,(H,21,22,26,27)/t8-,13-,14-,18-/m1/s1
(3)InChIKey: TVYPSLDUBVTDIS-FUOMVGGVBI
(4)Std. InChI: InChI=1S/C19H22FN3O8/c1-8-13(24)14(25)18(31-8)23-7-10(20)16(22-19(23)27)21-17(26)9-5-11(28-2)15(30-4)12(6-9)29-3/h5-8,13-14,18,24-25H,1-4H3,(H,21,22,26,27)/t8-,13-,14-,18-/m1/s1
(5)Std. InChIKey: TVYPSLDUBVTDIS-FUOMVGGVSA-N