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Basic Information
CAS No.: 140158-13-0
Name: 4'-azidothymidine 5'-triphosphate
Molecular Structure:
Molecular Structure of 140158-13-0 (4'-azidothymidine 5'-triphosphate)
Formula: C10H16N5O14P3
Molecular Weight: 523.1804
Synonyms: 4'-Azidothymidine 5'-triphosphate4'-Azidothymidine 5'-triphosphate;
PSA: 323.58000
LogP: -0.66024
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Specification

The 4-Azidothymidine 5-triphosphate, with the CAS registry number of 140158-13-0, is also known as 4'-Azidothymidine 5'-triphosphate4'-Azidothymidine 5'-triphosphate. Its molecular formula is C10H16N5O14P3 and molecular weight is 523.180423. What's more, its IUPAC name is [[(2R,3S,5R)-2-Azido-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate. It is the active metabolite of 4'-Azidothymidine.

Physical properties about the 4-Azidothymidine 5-triphosphate are: (1)ACD/LogP: -4.46; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -9.97; (4)ACD/LogD (pH 7.4): -10.48; (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: 19; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 216.69 Å2.

You can still convert the following datas into molecular structure:
(1) SMILES: O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@@]2(\N=[N+]=[N-])O[C@@H](N\1C(=O)NC(=O)/C(=C/1)C)C[C@@H]2O
(2) InChI: InChI=1/C10H16N5O14P3/c1-5-3-15(9(18)12-8(5)17)7-2-6(16)10(27-7,13-14-11)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h3,6-7,16H,2,4H2,1H3,(H,22,23)(H,24,25)(H,12,17,18)(H2,19,20,21)/t6-,7+,10+/m0/s1
(3) InChIKey: IWEKENYUWQNKCU-NYNCVSEMBV