6-chloro-7H-purine;propan-2-one

C8H9ClN4O — CID 87503855

IUPAC6-chloro-7H-purine;propan-2-one
SMILESCC(C)=O.Clc1ncnc2nc[nH]c12
InChIInChI=1S/C5H3ClN4.C3H6O/c6-4-3-5(9-1-7-3)10-2-8-4;1-3(2)4/h1-2H,(H,7,8,9,10);1-2H3
InChIKeyDGWMGXMCXMILRH-UHFFFAOYSA-N
MW212.64 g/mol
LogP1.60
Rot. Bonds

About 6-chloro-7H-purine;propan-2-one

6-chloro-7H-purine;propan-2-one (PubChem CID 87503855) has the molecular formula C8H9ClN4O and a molecular weight of 212.64 g/mol. Its IUPAC name is 6-chloro-7H-purine;propan-2-one.

Molecular Properties

Compound Name6-chloro-7H-purine;propan-2-one
PubChem CID87503855
Molecular FormulaC8H9ClN4O
Molecular Weight212.64 g/mol
Exact Mass212.05
IUPAC Name6-chloro-7H-purine;propan-2-one
SMILESCC(C)=O.Clc1ncnc2nc[nH]c12
InChIInChI=1S/C5H3ClN4.C3H6O/c6-4-3-5(9-1-7-3)10-2-8-4;1-3(2)4/h1-2H,(H,7,8,9,10);1-2H3
InChIKeyDGWMGXMCXMILRH-UHFFFAOYSA-N
XLogP1.60
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-7H-purine
CID 5359277
6-chloro-7H-purine
CID 53349102
(2-acetamidophenyl)-hydroperoxyarsinic acid;6-chloro-7H-purine
CID 174302101
2-methyl-N-(7H-purin-6-yl)prop-2-enamide
CID 142419518
methanol;7H-purin-6-amine
CID 67194832
(2S)-2-chloro-N-(7H-purin-6-yl)propanamide
CID 41214843
6-chloro-7H-purine;ethane;2-(hydroxymethyl)oxepane-3,4-diol
CID 143417496
4-chloro-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137131854
6-chloro-7H-purine-8-carboxamide
CID 87503096
5-chloro-3-methyl-1-(7H-purin-6-yl)pyrazole-4-carboxylic acid
CID 55207679
2-(7H-purin-6-yloxy)acetic acid
CID 114335218
1-(7H-purin-6-yl)ethanol
CID 18670461

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7H-purine;propan-2-one?
The IUPAC name of 6-chloro-7H-purine;propan-2-one (CID 87503855) is 6-chloro-7H-purine;propan-2-one.
What is the SMILES notation for 6-chloro-7H-purine;propan-2-one?
The canonical SMILES for 6-chloro-7H-purine;propan-2-one is CC(C)=O.Clc1ncnc2nc[nH]c12.
What is the InChIKey of 6-chloro-7H-purine;propan-2-one?
The InChIKey is DGWMGXMCXMILRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClN4.C3H6O/c6-4-3-5(9-1-7-3)10-2-8-4;1-3(2)4/h1-2H,(H,7,8,9,10);1-2H3.
What are the key properties of 6-chloro-7H-purine;propan-2-one?
6-chloro-7H-purine;propan-2-one has a molecular weight of 212.64 g/mol, XLogP of 1.60, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7H-purine;propan-2-one is sourced from PubChem (CID 87503855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).