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Also known as: 131933-70-5, Chembl3558649, Dtxsid90927419, 3'-azido-3'-deoxy-5'-[(3-hexadecyloxy-2-ethoxypropyl)phosphoryl] thymidine, [(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl (2-ethoxy-3-hexadecoxy-propyl) hydrogen phosphate, 1-(3-azido-2,3-dideoxy-5-o-{[2-ethoxy-3-(hexadecyloxy)propoxy](hydroxy)phosphoryl}pentofuranosyl)-4-hydroxy-5-methylpyrimidin-2(1h)-one

Molecular Formula

C₃₁H₅₆N₅O₉P

Molecular Weight

673.8 g/mol

InChI Key

VWBKFMVWKPMJJQ-WGAJCZKHSA-N

1 2D Structure

Phospholipid-Azt

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2-ethoxy-3-hexadecoxypropyl) hydrogen phosphate

2.1.2 InChI

InChI=1S/C31H56N5O9P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-41-22-26(42-5-2)23-43-46(39,40)44-24-28-27(34-35-32)20-29(45-28)36-21-25(3)30(37)33-31(36)38/h21,26-29H,4-20,22-24H2,1-3H3,(H,39,40)(H,33,37,38)/t26?,27-,28+,29+/m0/s1

2.1.3 InChI Key

VWBKFMVWKPMJJQ-WGAJCZKHSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OCC

2.1.5 Isomeric SMILES

CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OCC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 131933-70-5

2. Chembl3558649

3. Dtxsid90927419

4. 3'-azido-3'-deoxy-5'-[(3-hexadecyloxy-2-ethoxypropyl)phosphoryl] Thymidine

5. [(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl (2-ethoxy-3-hexadecoxy-propyl) Hydrogen Phosphate

6. 1-(3-azido-2,3-dideoxy-5-o-{[2-ethoxy-3-(hexadecyloxy)propoxy](hydroxy)phosphoryl}pentofuranosyl)-4-hydroxy-5-methylpyrimidin-2(1h)-one

2.3 Create Date

2005-08-01

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₅₆N₅O₉P
Molecular Weight	673.8 g/mol
XLogP3	7.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	27
Exact Mass	673.38156538 g/mol
Monoisotopic Mass	673.38156538 g/mol
Topological Polar Surface Area	147 Å²
Heavy Atom Count	46
Formal Charge	0
Complexity	1030
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1