InChI=1/C10H13N5O4.C8H11N3O3S/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8;9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h3,6-8,16H,2,4H2,1H3,(H,12,17,18);1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+,8+;6-,7+/m01/s1

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Inherent Properties, Identifiers and References

ChemSpider ID:	21106283
Empirical Formula:	C₁₈H₂₄N₈O₇S
Molecular Weight:	496.4976
Nominal Mass:	496 Da
Average Mass:	496.4976 Da
Monoisotopic Mass:	496.148865 Da

Systematic Name:

4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one; 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione

SMILES:

C/C1=C/N(C(=O)NC1=O)[C@H]2C[C@H](\N=[N+]=[N-])[C@@H](CO)O2.N/C1=N/C(=O)N(/C=C1)[C@@H]2O[C@H](CO)SC2

InChI:

InChI=1/C10H13N5O4.C8H11N3O3S/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8;9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h3,6-8,16H,2,4H2,1H3,(H,12,17,18);1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+,8+;6-,7+/m01/s1

InChIKey:

LHCOVOKZWQYODM-KGQACELYBO

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Wikipedia Article(s)

Combivir is the brand name for a pharmaceutical treatment for HIV infection. It is a fixed dose combination of two antiretroviral drugs, lamivudine (also called 3TC, with the brand name Epivir) and zidovudine (also called AZT, with the brand name Retrovir). The combination of the two drugs has a stronger and more sustained effect than using either drug alone, and assists in reducing pill burden and in aiding compliance with the antiretroviral drug therapy. Both lamivudine and zidovudine are reverse transcriptase inhibitors, which block the action of an enzyme, reverse transcriptase, that the virus requires for reproduction. It reduces the viral load in the body and raises CD4 cell count. It was approved for use in the United States by the Food and Drug Administration on September 26, 1997, making it the thirteenth approved antiretroviral. It is marketed by GlaxoSmithKline. Read more... or Edit at Wikipedia...

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Names and Synonyms

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1-[(2R,4S,5S)-4-Azido-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methylpyrimidin-2,4(1H,3H)-dion--4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2(1H)-on(1:1)

1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methylpyrimidine-2,4(1H,3H)-dione - 4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2(1H)-one (1:1)

1-[(2R,4S,5S)-4-azido-5-(hydroxyméthyl)tétrahydrofuran-2-yl]-5-méthylpyrimidine-2,4(1H,3H)-dione - 4-amino-1-[(2S,5R)-2-(hydroxyméthyl)-1,3-oxathiolan-5-yl]pyrimidin-2(1H)-one (1:1)

2(1H)-pyrimidinone, 4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-, compd. with thymidine, 3'-azido-3'-deoxy- (1:1)

3'-azido-3'-deoxythymidine - 4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2(1H)-one (1:1)

COMBIVIR [Wiki]

Predicted Properties

LogP:		# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	15	#H bond donors:	5
#Freely Rotating Bonds:	7	Polar Surface Area:	204.68 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

MeSH