ethyl N-[1-(6-amino-2-fluoropurin-9-yl)-2,2,2-trichloroethyl]carbamate

C10H10Cl3FN6O2 — CID 155539118

IUPACethyl N-[1-(6-amino-2-fluoropurin-9-yl)-2,2,2-trichloroethyl]carbamate
SMILESCCOC(=O)NC(n1cnc2c(N)nc(F)nc21)C(Cl)(Cl)Cl
InChIInChI=1S/C10H10Cl3FN6O2/c1-2-22-9(21)19-7(10(11,12)13)20-3-16-4-5(15)17-8(14)18-6(4)20/h3,7H,2H2,1H3,(H,19,21)(H2,15,17,18)
InChIKeyHSYZXYNDSYNIDR-UHFFFAOYSA-N
MW371.59 g/mol
LogP2.16
Rot. Bonds3

About ethyl N-[1-(6-amino-2-fluoropurin-9-yl)-2,2,2-trichloroethyl]carbamate

ethyl N-[1-(6-amino-2-fluoropurin-9-yl)-2,2,2-trichloroethyl]carbamate (PubChem CID 155539118) has the molecular formula C10H10Cl3FN6O2 and a molecular weight of 371.59 g/mol. Its IUPAC name is ethyl N-[1-(6-amino-2-fluoropurin-9-yl)-2,2,2-trichloroethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-(6-amino-2-fluoropurin-9-yl)-2,2,2-trichloroethyl]carbamate
PubChem CID155539118
Molecular FormulaC10H10Cl3FN6O2
Molecular Weight371.59 g/mol
Exact Mass369.99
IUPAC Nameethyl N-[1-(6-amino-2-fluoropurin-9-yl)-2,2,2-trichloroethyl]carbamate
SMILESCCOC(=O)NC(n1cnc2c(N)nc(F)nc21)C(Cl)(Cl)Cl
InChIInChI=1S/C10H10Cl3FN6O2/c1-2-22-9(21)19-7(10(11,12)13)20-3-16-4-5(15)17-8(14)18-6(4)20/h3,7H,2H2,1H3,(H,19,21)(H2,15,17,18)
InChIKeyHSYZXYNDSYNIDR-UHFFFAOYSA-N
XLogP2.16
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.59
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]carbamate
CID 3093675
[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid
CID 175058878
5-(6-amino-2-fluoropurin-9-yl)-4-methoxyhexane-2,3-diol
CID 166922439
ethane;2-fluoro-9-methylpurin-6-amine
CID 169190539
4-(6-amino-2-fluoropurin-9-yl)butyl N-[[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]methyl]carbamate
CID 170198231
[5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl tetradecanoate
CID 166754337
ethyl N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(ethoxycarbonylamino)ethoxy]phenoxy]ethyl]carbamate
CID 5061853
2-chloro-9-pentan-3-ylpurin-6-amine
CID 170238061
[(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] icosyl carbonate
CID 166796644
(3S)-3-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-ethoxy-4-oxo-3-phosphonobutanoic acid
CID 126586622
[(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 2,2-dimethylpentanoate
CID 167019984
ethyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 166135816

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-(6-amino-2-fluoropurin-9-yl)-2,2,2-trichloroethyl]carbamate?
The IUPAC name of ethyl N-[1-(6-amino-2-fluoropurin-9-yl)-2,2,2-trichloroethyl]carbamate (CID 155539118) is ethyl N-[1-(6-amino-2-fluoropurin-9-yl)-2,2,2-trichloroethyl]carbamate.
What is the SMILES notation for ethyl N-[1-(6-amino-2-fluoropurin-9-yl)-2,2,2-trichloroethyl]carbamate?
The canonical SMILES for ethyl N-[1-(6-amino-2-fluoropurin-9-yl)-2,2,2-trichloroethyl]carbamate is CCOC(=O)NC(n1cnc2c(N)nc(F)nc21)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl N-[1-(6-amino-2-fluoropurin-9-yl)-2,2,2-trichloroethyl]carbamate?
The InChIKey is HSYZXYNDSYNIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl3FN6O2/c1-2-22-9(21)19-7(10(11,12)13)20-3-16-4-5(15)17-8(14)18-6(4)20/h3,7H,2H2,1H3,(H,19,21)(H2,15,17,18).
What are the key properties of ethyl N-[1-(6-amino-2-fluoropurin-9-yl)-2,2,2-trichloroethyl]carbamate?
ethyl N-[1-(6-amino-2-fluoropurin-9-yl)-2,2,2-trichloroethyl]carbamate has a molecular weight of 371.59 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-(6-amino-2-fluoropurin-9-yl)-2,2,2-trichloroethyl]carbamate is sourced from PubChem (CID 155539118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).