sodium;3-chloro-7H-purin-6-one;hydride;hydrate

C5H6ClN4NaO2 — CID 173344855

IUPACsodium;3-chloro-7H-purin-6-one;hydride;hydrate
SMILESO.O=c1ncn(Cl)c2nc[nH]c12.[H-].[Na+]
InChIInChI=1S/C5H3ClN4O.Na.H2O.H/c6-10-2-9-5(11)3-4(10)8-1-7-3;;;/h1-2H,(H,7,8);;1H2;/q;+1;;-1
InChIKeyVIFZMILKKYVUIQ-UHFFFAOYSA-N
MW212.57 g/mol
LogP-3.59
Rot. Bonds

About sodium;3-chloro-7H-purin-6-one;hydride;hydrate

sodium;3-chloro-7H-purin-6-one;hydride;hydrate (PubChem CID 173344855) has the molecular formula C5H6ClN4NaO2 and a molecular weight of 212.57 g/mol. Its IUPAC name is sodium;3-chloro-7H-purin-6-one;hydride;hydrate.

Molecular Properties

Compound Namesodium;3-chloro-7H-purin-6-one;hydride;hydrate
PubChem CID173344855
Molecular FormulaC5H6ClN4NaO2
Molecular Weight212.57 g/mol
Exact Mass212.01
IUPAC Namesodium;3-chloro-7H-purin-6-one;hydride;hydrate
SMILESO.O=c1ncn(Cl)c2nc[nH]c12.[H-].[Na+]
InChIInChI=1S/C5H3ClN4O.Na.H2O.H/c6-10-2-9-5(11)3-4(10)8-1-7-3;;;/h1-2H,(H,7,8);;1H2;/q;+1;;-1
InChIKeyVIFZMILKKYVUIQ-UHFFFAOYSA-N
XLogP-3.59
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.57
LogP ≤ 5-3.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-nitrophenyl)methyl]-7H-purin-6-one
CID 15741988
6,9-dihydro-3H-pyrimido[2,1-b]purin-4-one
CID 136636166
4,6-dihydrotetrazolo[5,1-b]purin-5-one
CID 137197392
1,3-dimethyl-7H-purine-2,6-dione;molecular iodine
CID 160576225
1,7-dihydropurin-6-one
CID 135546991
bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;tetrahydrate
CID 157010711
3-sulfanyl-7H-purine-6-thione
CID 151036774
1-oxido-7H-purin-6-one
CID 71438070
1,3-diethynyl-7H-purine-2,6-dione
CID 122583508
azane;1,7-dihydropurin-6-one
CID 158320966
1-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 140875029
1,3-dimethyl-6-sulfinyl-7H-purin-2-one
CID 607238

Frequently Asked Questions

What is the IUPAC name of sodium;3-chloro-7H-purin-6-one;hydride;hydrate?
The IUPAC name of sodium;3-chloro-7H-purin-6-one;hydride;hydrate (CID 173344855) is sodium;3-chloro-7H-purin-6-one;hydride;hydrate.
What is the SMILES notation for sodium;3-chloro-7H-purin-6-one;hydride;hydrate?
The canonical SMILES for sodium;3-chloro-7H-purin-6-one;hydride;hydrate is O.O=c1ncn(Cl)c2nc[nH]c12.[H-].[Na+].
What is the InChIKey of sodium;3-chloro-7H-purin-6-one;hydride;hydrate?
The InChIKey is VIFZMILKKYVUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClN4O.Na.H2O.H/c6-10-2-9-5(11)3-4(10)8-1-7-3;;;/h1-2H,(H,7,8);;1H2;/q;+1;;-1.
What are the key properties of sodium;3-chloro-7H-purin-6-one;hydride;hydrate?
sodium;3-chloro-7H-purin-6-one;hydride;hydrate has a molecular weight of 212.57 g/mol, XLogP of -3.59, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-chloro-7H-purin-6-one;hydride;hydrate is sourced from PubChem (CID 173344855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).