4-(6-amino-2-chloropurin-9-yl)-2-ethylbutan-1-ol;ethane

C13H22ClN5O — CID 145388425

IUPAC4-(6-amino-2-chloropurin-9-yl)-2-ethylbutan-1-ol;ethane
SMILESCC.CCC(CO)CCn1cnc2c(N)nc(Cl)nc21
InChIInChI=1S/C11H16ClN5O.C2H6/c1-2-7(5-18)3-4-17-6-14-8-9(13)15-11(12)16-10(8)17;1-2/h6-7,18H,2-5H2,1H3,(H2,13,15,16);1-2H3
InChIKeyYFFDTPBIIBFQJA-UHFFFAOYSA-N
MW299.81 g/mol
LogP2.50
Rot. Bonds5

About 4-(6-amino-2-chloropurin-9-yl)-2-ethylbutan-1-ol;ethane

4-(6-amino-2-chloropurin-9-yl)-2-ethylbutan-1-ol;ethane (PubChem CID 145388425) has the molecular formula C13H22ClN5O and a molecular weight of 299.81 g/mol. Its IUPAC name is 4-(6-amino-2-chloropurin-9-yl)-2-ethylbutan-1-ol;ethane.

Molecular Properties

Compound Name4-(6-amino-2-chloropurin-9-yl)-2-ethylbutan-1-ol;ethane
PubChem CID145388425
Molecular FormulaC13H22ClN5O
Molecular Weight299.81 g/mol
Exact Mass299.15
IUPAC Name4-(6-amino-2-chloropurin-9-yl)-2-ethylbutan-1-ol;ethane
SMILESCC.CCC(CO)CCn1cnc2c(N)nc(Cl)nc21
InChIInChI=1S/C11H16ClN5O.C2H6/c1-2-7(5-18)3-4-17-6-14-8-9(13)15-11(12)16-10(8)17;1-2/h6-7,18H,2-5H2,1H3,(H2,13,15,16);1-2H3
InChIKeyYFFDTPBIIBFQJA-UHFFFAOYSA-N
XLogP2.50
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-chloropurin-9-yl)-2-ethylbutan-1-ol;ethane?
The IUPAC name of 4-(6-amino-2-chloropurin-9-yl)-2-ethylbutan-1-ol;ethane (CID 145388425) is 4-(6-amino-2-chloropurin-9-yl)-2-ethylbutan-1-ol;ethane.
What is the SMILES notation for 4-(6-amino-2-chloropurin-9-yl)-2-ethylbutan-1-ol;ethane?
The canonical SMILES for 4-(6-amino-2-chloropurin-9-yl)-2-ethylbutan-1-ol;ethane is CC.CCC(CO)CCn1cnc2c(N)nc(Cl)nc21.
What is the InChIKey of 4-(6-amino-2-chloropurin-9-yl)-2-ethylbutan-1-ol;ethane?
The InChIKey is YFFDTPBIIBFQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5O.C2H6/c1-2-7(5-18)3-4-17-6-14-8-9(13)15-11(12)16-10(8)17;1-2/h6-7,18H,2-5H2,1H3,(H2,13,15,16);1-2H3.
What are the key properties of 4-(6-amino-2-chloropurin-9-yl)-2-ethylbutan-1-ol;ethane?
4-(6-amino-2-chloropurin-9-yl)-2-ethylbutan-1-ol;ethane has a molecular weight of 299.81 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-chloropurin-9-yl)-2-ethylbutan-1-ol;ethane is sourced from PubChem (CID 145388425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).