2-amino-6-methoxy-7,9-dihydropurine-8-thione

C6H7N5OS — CID 154720136

IUPAC2-amino-6-methoxy-7,9-dihydropurine-8-thione
SMILESCOc1nc(N)nc2[nH]c(=S)[nH]c12
InChIInChI=1S/C6H7N5OS/c1-12-4-2-3(9-5(7)11-4)10-6(13)8-2/h1H3,(H4,7,8,9,10,11,13)
InChIKeyOHESNZBQTXPGCS-UHFFFAOYSA-N
MW197.22 g/mol
LogP0.61
Rot. Bonds1

About 2-amino-6-methoxy-7,9-dihydropurine-8-thione

2-amino-6-methoxy-7,9-dihydropurine-8-thione (PubChem CID 154720136) has the molecular formula C6H7N5OS and a molecular weight of 197.22 g/mol. Its IUPAC name is 2-amino-6-methoxy-7,9-dihydropurine-8-thione.

Molecular Properties

Compound Name2-amino-6-methoxy-7,9-dihydropurine-8-thione
PubChem CID154720136
Molecular FormulaC6H7N5OS
Molecular Weight197.22 g/mol
Exact Mass197.04
IUPAC Name2-amino-6-methoxy-7,9-dihydropurine-8-thione
SMILESCOc1nc(N)nc2[nH]c(=S)[nH]c12
InChIInChI=1S/C6H7N5OS/c1-12-4-2-3(9-5(7)11-4)10-6(13)8-2/h1H3,(H4,7,8,9,10,11,13)
InChIKeyOHESNZBQTXPGCS-UHFFFAOYSA-N
XLogP0.61
TPSA92.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-methoxy-7,9-dihydropurine-8-thione?
The IUPAC name of 2-amino-6-methoxy-7,9-dihydropurine-8-thione (CID 154720136) is 2-amino-6-methoxy-7,9-dihydropurine-8-thione.
What is the SMILES notation for 2-amino-6-methoxy-7,9-dihydropurine-8-thione?
The canonical SMILES for 2-amino-6-methoxy-7,9-dihydropurine-8-thione is COc1nc(N)nc2[nH]c(=S)[nH]c12.
What is the InChIKey of 2-amino-6-methoxy-7,9-dihydropurine-8-thione?
The InChIKey is OHESNZBQTXPGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N5OS/c1-12-4-2-3(9-5(7)11-4)10-6(13)8-2/h1H3,(H4,7,8,9,10,11,13).
What are the key properties of 2-amino-6-methoxy-7,9-dihydropurine-8-thione?
2-amino-6-methoxy-7,9-dihydropurine-8-thione has a molecular weight of 197.22 g/mol, XLogP of 0.61, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-methoxy-7,9-dihydropurine-8-thione is sourced from PubChem (CID 154720136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).