2-chloro-9-(2-hydroxyethoxymethyl)-1H-purin-6-one

C8H9ClN4O3 — CID 135675129

IUPAC2-chloro-9-(2-hydroxyethoxymethyl)-1H-purin-6-one
SMILESO=c1[nH]c(Cl)nc2c1ncn2COCCO
InChIInChI=1S/C8H9ClN4O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H,11,12,15)
InChIKeyRWCYGLJSLQIGDH-UHFFFAOYSA-N
MW244.64 g/mol
LogP-0.26
Rot. Bonds4

About 2-chloro-9-(2-hydroxyethoxymethyl)-1H-purin-6-one

2-chloro-9-(2-hydroxyethoxymethyl)-1H-purin-6-one (PubChem CID 135675129) has the molecular formula C8H9ClN4O3 and a molecular weight of 244.64 g/mol. Its IUPAC name is 2-chloro-9-(2-hydroxyethoxymethyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-chloro-9-(2-hydroxyethoxymethyl)-1H-purin-6-one
PubChem CID135675129
Molecular FormulaC8H9ClN4O3
Molecular Weight244.64 g/mol
Exact Mass244.04
IUPAC Name2-chloro-9-(2-hydroxyethoxymethyl)-1H-purin-6-one
SMILESO=c1[nH]c(Cl)nc2c1ncn2COCCO
InChIInChI=1S/C8H9ClN4O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H,11,12,15)
InChIKeyRWCYGLJSLQIGDH-UHFFFAOYSA-N
XLogP-0.26
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.64
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;butanedioic acid
CID 135753375
tetralithium;2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;dioxido-oxo-(phosphonatomethyl)-λ5-phosphane
CID 173301328
2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;prop-2-enoate
CID 135763277
2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one
CID 138393908
2-amino-9-[2-(2-aminoethoxy)ethoxymethyl]-1H-purin-6-one
CID 135465380
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid
CID 135787101
N-[9-[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide
CID 169440039
N-[9-(2-chloroethoxymethyl)-6-oxo-1H-purin-2-yl]acetamide
CID 156597245
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate
CID 135992007
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-N-methylphosphonamidic acid
CID 135992380
CID 135536950
CID 135536950
tris(2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate);dihydrochloride
CID 173044394

Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-(2-hydroxyethoxymethyl)-1H-purin-6-one?
The IUPAC name of 2-chloro-9-(2-hydroxyethoxymethyl)-1H-purin-6-one (CID 135675129) is 2-chloro-9-(2-hydroxyethoxymethyl)-1H-purin-6-one.
What is the SMILES notation for 2-chloro-9-(2-hydroxyethoxymethyl)-1H-purin-6-one?
The canonical SMILES for 2-chloro-9-(2-hydroxyethoxymethyl)-1H-purin-6-one is O=c1[nH]c(Cl)nc2c1ncn2COCCO.
What is the InChIKey of 2-chloro-9-(2-hydroxyethoxymethyl)-1H-purin-6-one?
The InChIKey is RWCYGLJSLQIGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H,11,12,15).
What are the key properties of 2-chloro-9-(2-hydroxyethoxymethyl)-1H-purin-6-one?
2-chloro-9-(2-hydroxyethoxymethyl)-1H-purin-6-one has a molecular weight of 244.64 g/mol, XLogP of -0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-(2-hydroxyethoxymethyl)-1H-purin-6-one is sourced from PubChem (CID 135675129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).