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Cas Database

Name	Atazanavir sulfate	EINECS	620-495-2
CAS No.	229975-97-7	Density	1.164g/cm³
PSA	254.20000	LogP	6.20320
Solubility	N/A	Melting Point	195.0°, or acetone; mp 198-199° (dec)
Formula	C₃₈H₅₂N₆O₇^.H₂SO₄	Boiling Point	995.5 °C at 760 mmHg
Molecular Weight	802.93	Flash Point	555.8 °C
Transport Information	N/A	Appearance	N/A
Safety	24/25	Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	2,5,6,10,13-Pentaazatetradecanedioic acid, 3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-((4-(2-pyridinyl)phenyl)methyl)-, dimethyl ester, (3S,8S,9S,12S)-, sulfate (1:1) (salt);methyl N-[(1S)-1-[[[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-4-phenyl-butyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-2,2-dimethyl-propyl]carbamate; sulfuric acid;Reyataz (1:1 sulfate);BMS-232632-05;Latazanavir;BMS-232632;methyl N-[(1S)-1-[[[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-4-phenyl-butyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-2,2-dimethyl-propyl]carbamate;Atazanavir sulfate (JAN/USAN);CGP-73547;Reyataz (TN);(2S)-N-(3-{[(2S)-2-(Methoxycarbonylamino)-3,3-dimethylbutanoylamino][(4-(2-pyridyl)phenyl)methyl]amino}(1S,2S)-2-hydroxy-1-benzylpropyl)-2-(methoxycarbonylamino)-3,3-dimethylbutanamide;Atazanavir sulfate [USAN];Zrivada;	Article Data	13

Atazanavir sulfate Chemical Properties

Molecular Structure of Atazanavir sulfate (CAS NO.229975-97-7):

IUPAC Name: methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate; sulfuric acid
Empirical Formula: C₃₈H₅₄N₆O₁₁S
Molecular Weight: 802.934
H bond acceptors: 13
H bond donors: 5
Freely Rotating Bonds: 19
Polar Surface Area: 125.06 Å²
Flash Point: 555.8 °C
Enthalpy of Vaporization: 152.1 kJ/mol
Boiling Point: 995.5 °C at 760 mmHg
Vapour Pressure: 0 mmHg at 25°C
Product Categories: Antiviral Agents; Atazanavir
InChI
InChI=1/C38H52N6O7.H2O4S/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28;1-5(2,3)4/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47);(H2,1,2,3,4)/t29-,30-,31+,32+;/m0./s1
Smiles
OS(O)(=O)=O.C([C@@H](NC(=O)OC)C(C)(C)C)(N[N@@](C[C@@H]([C@@H](NC([C@@H](NC(=O)OC)C(C)(C)C)=O)Cc1ccccc1)O)Cc1ccc(c2ncccc2)cc1)=O

Atazanavir sulfate Specification

Atazanavir sulfate , with CAS number of 229975-97-7, can be called 2,5,6,10,13-Pentaazatetradecanedioic acid, 3-12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-((-4-(2-pyridinyl)phenyl)methyl)-, dimethyl ester,
(3S,8S,9S,12S)-, sulfate (1:1) (salt) ; Dimethyl (3S,8S,9S,12S)-9-benzyl-3,12,di-tert-butyl-8-hydroxy-4,11-dioxo-6-(p-2-pyridylbenzyl)-2,5,6,10,13-pentaazatetradecanedioate, sulfate (1:1) (salt) .

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