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161110-00-5

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Basic Information
CAS No.: 161110-00-5
Name: N4-BENZOYL-3'-DEOXYCYTIDINE
Article Data: 2
Molecular Structure:
Molecular Structure of 161110-00-5 (N4-BENZOYL-3'-DEOXYCYTIDINE)
Formula: C16H17N3O5
Molecular Weight: 331.32
Synonyms: 2(1H)-Pyrimidinone, 4-(benzoylamino)-1-(2-deoxy-β-D-glycero-pentofuranosyl)-;
Density: 1.503 g/cm3
PSA: 113.68000
LogP: 0.20930
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Specification

The Cytidine,N-benzoyl-3'-deoxy- (9CI), also known as 2(1H)-Pyrimidinone, 4-(benzoylamino)-1-(2-deoxy-β-D-glycero-pentofuranosyl)-, is an organic compound with the formula C16H17N3O5. With the CAS registry number 161110-00-5, its systematic name is N-benzoyl-2'-deoxycytidine.

Physical properties of Cytidine,N-benzoyl-3'-deoxy- (9CI): (1)ACD/LogP: 0.65; (2)ACD/LogD (pH 5.5): 1; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 2; (5)ACD/BCF (pH 7.4): 2; (6)ACD/KOC (pH 5.5): 51; (7)ACD/KOC (pH 7.4): 45; (8)#H bond acceptors: 8; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 5; (11)Index of Refraction: 1.682; (12)Molar Refractivity: 83.497 cm3; (13)Molar Volume: 220.454 cm3; (14)Surface Tension: 63.864 dyne/cm; (15)Density: 1.503 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccccc1)N/C/2=N/C(=O)N(\C=C\2)[C@@H]3O[C@@H]([C@@H](O)C3)CO
(2)InChI: InChI=1/C16H17N3O5/c20-9-12-11(21)8-14(24-12)19-7-6-13(18-16(19)23)17-15(22)10-4-2-1-3-5-10/h1-7,11-12,14,20-21H,8-9H2,(H,17,18,22,23)/t11-,12+,14+/m0/s1
(3)InChIKey: MPSJHJFNKMUKCN-OUCADQQQBO