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Basic Information
CAS No.: 120225-54-9
Name: CGS 21680
Molecular Structure:
Molecular Structure of 120225-54-9 (CGS 21680)
Formula: C23H29N7O6
Molecular Weight: 499.527
Synonyms: 1-Deoxy-1-[6-amino-2-[2-[4-(2-carboxyethyl)phenyl]ethylamino]-9H-purin-9-yl]-N-ethyl-β-D-ribofuranuronamide;
Density: 1.6 g/cm3
PSA: 197.74000
LogP: 0.88070
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Specification

The CGS 21680, with the CAS registry number of 124182-57-6, is also known as 1-Deoxy-1-[6-amino-2-[2-[4-(2-carboxyethyl)phenyl]ethylamino]-9H-purin-9-yl]-N-ethyl-β-D-ribofuranuronamide. This chemical's molecular formula is C23H29N7O6 and molecular weight is 499.5197. What's more, its IUPAC name is 3-[4-[2-[[6-Amino-9-[(3R, 4S, 5S)-5-(ethylcarbamoyl)-3, 4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid. This chemical's classification codes are Antihypertensive agents; Cardiovascular Agents.

Physical properties about CGS 21680 are: (1)ACD/LogP: 0.17; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -1.46; (4)ACD/LogD (pH 7.4): -2.51; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 13; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 124.38 Å2; (13)Index of Refraction: 1.735; (14)Molar Refractivity: 124.95 cm3; (15)Molar Volume: 311.4 cm3; (16)Polarizability: 49.53×10-24 cm3; (17)Surface Tension: 70.7 dyne/cm; (18)Density: 1.6 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CCc1ccc(cc1)CCNc2nc(c3ncn(c3n2)C4O[C@H](C(=O)NCC)[C@@H](O)[C@H]4O)N(2) InChI: InChI=1/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22?/m0/s1
(3) InChIKey: PAOANWZGLPPROA-OFRRTHGGBA