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Atazanavir Sulfate
CAS: 229975-97-7 | C38H54N6O11S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
229975-97-7
Molecular Formula:
C38H54N6O11S
Molecular Mass:
802.95 g/mol
Names and Synonyms:
Atazanavir Sulfate
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]-, 1,14-dimethyl ester, (3S,8S,9S,12S)-, sulfate (1:1)
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)
Atazanavir sulfate
Atazor
Reyataz
Identifiers:
SMILES:
COC(O)=N[C@H](C(O)=N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)N=C(O)[C@@H](N=C(O)OC)C(C)(C)C)C(C)(C)C.O=S(=O)(O)O
InChI:
InChI=1S/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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 802.95 g/mol | CAS Common Chemistry |
| 802.9480000000002 g/mol | RDKit | |
| 802.3571275480003 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)NC(C(=O)NN(CC=1C=CC(=CC1)C2=NC=CC=C2)CC(O)C(NC(=O)C(NC(=O)OC)C(C)(C)C)CC=3C=CC=CC3)C(C)(C)C.O=S(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/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 | CAS Common Chemistry |
| InChI Key | InChIKey=DQSGVVGOPRWTKI-QVFAWCHISA-N | CAS Common Chemistry |
| Name | Atazanavir sulfate | CAS Common Chemistry |
| Heavy Atom Count | 56 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 259.7799999999999 Ų | RDKit |
| LogP | 5.6482000000000046 | RDKit |
| Molar Refractivity | 214.96039999999942 | RDKit |
