[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid

C10H10Cl4N6O2 — CID 175058878

IUPAC[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid
SMILESCCN(C(=O)O)C(n1cnc2c(N)nc(Cl)nc21)C(Cl)(Cl)Cl
InChIInChI=1S/C10H10Cl4N6O2/c1-2-19(9(21)22)7(10(12,13)14)20-3-16-4-5(15)17-8(11)18-6(4)20/h3,7H,2H2,1H3,(H,21,22)(H2,15,17,18)
InChIKeyWTJHHGVNEZAEON-UHFFFAOYSA-N
MW388.04 g/mol
LogP2.93
Rot. Bonds3

About [1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid

[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid (PubChem CID 175058878) has the molecular formula C10H10Cl4N6O2 and a molecular weight of 388.04 g/mol. Its IUPAC name is [1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid.

Molecular Properties

Compound Name[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid
PubChem CID175058878
Molecular FormulaC10H10Cl4N6O2
Molecular Weight388.04 g/mol
Exact Mass385.96
IUPAC Name[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid
SMILESCCN(C(=O)O)C(n1cnc2c(N)nc(Cl)nc21)C(Cl)(Cl)Cl
InChIInChI=1S/C10H10Cl4N6O2/c1-2-19(9(21)22)7(10(12,13)14)20-3-16-4-5(15)17-8(11)18-6(4)20/h3,7H,2H2,1H3,(H,21,22)(H2,15,17,18)
InChIKeyWTJHHGVNEZAEON-UHFFFAOYSA-N
XLogP2.93
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.04
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid?
The IUPAC name of [1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid (CID 175058878) is [1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid.
What is the SMILES notation for [1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid?
The canonical SMILES for [1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid is CCN(C(=O)O)C(n1cnc2c(N)nc(Cl)nc21)C(Cl)(Cl)Cl.
What is the InChIKey of [1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid?
The InChIKey is WTJHHGVNEZAEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl4N6O2/c1-2-19(9(21)22)7(10(12,13)14)20-3-16-4-5(15)17-8(11)18-6(4)20/h3,7H,2H2,1H3,(H,21,22)(H2,15,17,18).
What are the key properties of [1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid?
[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid has a molecular weight of 388.04 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid is sourced from PubChem (CID 175058878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).