2-amino-6-chloro-9-(2-hydroxyethyl)-7H-purin-8-one

C7H8ClN5O2 — CID 86696631

IUPAC2-amino-6-chloro-9-(2-hydroxyethyl)-7H-purin-8-one
SMILESNc1nc(Cl)c2[nH]c(=O)n(CCO)c2n1
InChIInChI=1S/C7H8ClN5O2/c8-4-3-5(12-6(9)11-4)13(1-2-14)7(15)10-3/h14H,1-2H2,(H,10,15)(H2,9,11,12)
InChIKeyRMNQUPWCXJDXND-UHFFFAOYSA-N
MW229.63 g/mol
LogP-0.65
Rot. Bonds2

About 2-amino-6-chloro-9-(2-hydroxyethyl)-7H-purin-8-one

2-amino-6-chloro-9-(2-hydroxyethyl)-7H-purin-8-one (PubChem CID 86696631) has the molecular formula C7H8ClN5O2 and a molecular weight of 229.63 g/mol. Its IUPAC name is 2-amino-6-chloro-9-(2-hydroxyethyl)-7H-purin-8-one.

Molecular Properties

Compound Name2-amino-6-chloro-9-(2-hydroxyethyl)-7H-purin-8-one
PubChem CID86696631
Molecular FormulaC7H8ClN5O2
Molecular Weight229.63 g/mol
Exact Mass229.04
IUPAC Name2-amino-6-chloro-9-(2-hydroxyethyl)-7H-purin-8-one
SMILESNc1nc(Cl)c2[nH]c(=O)n(CCO)c2n1
InChIInChI=1S/C7H8ClN5O2/c8-4-3-5(12-6(9)11-4)13(1-2-14)7(15)10-3/h14H,1-2H2,(H,10,15)(H2,9,11,12)
InChIKeyRMNQUPWCXJDXND-UHFFFAOYSA-N
XLogP-0.65
TPSA109.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.63
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-9-(2-hydroxyethyl)-7H-purin-8-one?
The IUPAC name of 2-amino-6-chloro-9-(2-hydroxyethyl)-7H-purin-8-one (CID 86696631) is 2-amino-6-chloro-9-(2-hydroxyethyl)-7H-purin-8-one.
What is the SMILES notation for 2-amino-6-chloro-9-(2-hydroxyethyl)-7H-purin-8-one?
The canonical SMILES for 2-amino-6-chloro-9-(2-hydroxyethyl)-7H-purin-8-one is Nc1nc(Cl)c2[nH]c(=O)n(CCO)c2n1.
What is the InChIKey of 2-amino-6-chloro-9-(2-hydroxyethyl)-7H-purin-8-one?
The InChIKey is RMNQUPWCXJDXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN5O2/c8-4-3-5(12-6(9)11-4)13(1-2-14)7(15)10-3/h14H,1-2H2,(H,10,15)(H2,9,11,12).
What are the key properties of 2-amino-6-chloro-9-(2-hydroxyethyl)-7H-purin-8-one?
2-amino-6-chloro-9-(2-hydroxyethyl)-7H-purin-8-one has a molecular weight of 229.63 g/mol, XLogP of -0.65, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-9-(2-hydroxyethyl)-7H-purin-8-one is sourced from PubChem (CID 86696631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).