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GS-4104/002

ChemSpider ID: 70384
Molecular Formula: C₁₆H₃₁N₂O₈P
Monoisotopic mass: 410.181793 Da
Systematic name

Ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(3-pentanyloxy)-1-cyclohexene-1-carboxylate phosphate (1:1)
SMILES and InChIs

SMILES:

O=P(O)(O)O.O=C(OCC)/C1=C/[C@@H](OC(CC)CC)[C@H](NC(=O)C)[C@@H](N)C1 Copied

Std. InChI:

InChI=1S/C16H28N2O4.H3O4P/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19;1-5(2,3)4/h9,12-15H,5-8,17H2,1-4H3,(H,18,19);(H3,1,2,3,4)/t13-,14+,15+;/m0./s1 Copied

Std. InChIKey:

PGZUMBJQJWIWGJ-ONAKXNSWSA-N Copied

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1-cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, ethyl ester, (3R,4R,5S)-, phosphate (1:1)

204255-11-8 [RN]

acide phosphorique - (3R,4R,5S)-4-(acétylamino)-5-amino-3-(1-éthylpropoxy)cyclohex-1-ène-1-carboxylate d'éthyle (1:1)

ethyl (3R,4R,5S)-4-(acetylamino)-5-amino-3-(1-ethylpropoxy)cyclohex-1-ene-1-carboxylate phosphate

ethyl (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate phosphate (1:1)

Ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(3-pentanyloxy)-1-cyclohexene-1-carboxylate phosphate (1:1) [ACD/IUPAC Name]

Ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate phosphate (1:1)

GS-4104/002

Oseltamivir phosphate

Oseltamivir phosphate (JAN/USAN)

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

C08093 [DBID]

D00900 [DBID]

GS-4104 [DBID]

LS-173828 [DBID]

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Properties

Experimental data
Predicted - ACD/Labs
Predicted - ChemAxon

Data supplied by datasources and users.

miscellaneous
- Source: synthetic; GS-4104, RO-640796/002
- Therapeutic Effect: antiviral, neraminidase inhibitor

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	1.495	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-1.02	ACD/LogD (pH 7.4):	0.69
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.25
ACD/KOC (pH 5.5):	1.00	ACD/KOC (pH 7.4):	24.06
#H bond acceptors:	6	#H bond donors:	3
#Freely Rotating Bonds:	9	Polar Surface Area:	59.08 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	240 °C	Enthalpy of Vaporization:	73.64 kJ/mol
Boiling Point:	473.3 °C at 760 mmHg	Vapour Pressure:	3.98E-09 mmHg at 25°C

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GS-4104/002

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GS-4104/002

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