4,6-dihydrotetrazolo[5,1-b]purin-5-one

C5H3N7O — CID 137197392

IUPAC4,6-dihydrotetrazolo[5,1-b]purin-5-one
SMILESO=c1[nH]c2nnnn2c2nc[nH]c12
InChIInChI=1S/C5H3N7O/c13-4-2-3(7-1-6-2)12-5(8-4)9-10-11-12/h1H,(H,6,7)(H,8,9,11,13)
InChIKeyPEWNQSNPGPMHGW-UHFFFAOYSA-N
MW177.13 g/mol
LogP-1.31
Rot. Bonds

About 4,6-dihydrotetrazolo[5,1-b]purin-5-one

4,6-dihydrotetrazolo[5,1-b]purin-5-one (PubChem CID 137197392) has the molecular formula C5H3N7O and a molecular weight of 177.13 g/mol. Its IUPAC name is 4,6-dihydrotetrazolo[5,1-b]purin-5-one.

Molecular Properties

Compound Name4,6-dihydrotetrazolo[5,1-b]purin-5-one
PubChem CID137197392
Molecular FormulaC5H3N7O
Molecular Weight177.13 g/mol
Exact Mass177.04
IUPAC Name4,6-dihydrotetrazolo[5,1-b]purin-5-one
SMILESO=c1[nH]c2nnnn2c2nc[nH]c12
InChIInChI=1S/C5H3N7O/c13-4-2-3(7-1-6-2)12-5(8-4)9-10-11-12/h1H,(H,6,7)(H,8,9,11,13)
InChIKeyPEWNQSNPGPMHGW-UHFFFAOYSA-N
XLogP-1.31
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.13
LogP ≤ 5-1.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-methylbutan-2-yl)-7H-purine-2,6-dione
CID 18913980
3-propyl-2-sulfanylidene-7H-purin-6-one
CID 11063703
2-amino-1,7-dihydropurin-6-one;dihydrochloride
CID 140978979
1,7-dihydropurin-6-one
CID 135546991
3,7-dihydropurine-2,6-dione;dihydrochloride
CID 141330661
magnesium;2-amino-1,7-dihydropurin-6-one;dichloride
CID 174866452
2-amino-1,7-dihydropurin-6-one;copper;dihydrate
CID 139263394
bis(2-amino-1,7-dihydropurin-6-one);trihydrate;dihydroiodide
CID 135724792
5-(4-methylphenyl)-3-thia-1,8,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one
CID 155816701
azane;1,7-dihydropurin-6-one
CID 158320966
sodium;3-chloro-7H-purin-6-one;hydride;hydrate
CID 173344855
3-(2-methoxyphenyl)-2-sulfanylidene-7H-purin-6-one
CID 24769455

Frequently Asked Questions

What is the IUPAC name of 4,6-dihydrotetrazolo[5,1-b]purin-5-one?
The IUPAC name of 4,6-dihydrotetrazolo[5,1-b]purin-5-one (CID 137197392) is 4,6-dihydrotetrazolo[5,1-b]purin-5-one.
What is the SMILES notation for 4,6-dihydrotetrazolo[5,1-b]purin-5-one?
The canonical SMILES for 4,6-dihydrotetrazolo[5,1-b]purin-5-one is O=c1[nH]c2nnnn2c2nc[nH]c12.
What is the InChIKey of 4,6-dihydrotetrazolo[5,1-b]purin-5-one?
The InChIKey is PEWNQSNPGPMHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3N7O/c13-4-2-3(7-1-6-2)12-5(8-4)9-10-11-12/h1H,(H,6,7)(H,8,9,11,13).
What are the key properties of 4,6-dihydrotetrazolo[5,1-b]purin-5-one?
4,6-dihydrotetrazolo[5,1-b]purin-5-one has a molecular weight of 177.13 g/mol, XLogP of -1.31, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydrotetrazolo[5,1-b]purin-5-one is sourced from PubChem (CID 137197392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).