6-(2-hydroxyethylamino)-7-methyl-3H-purine-2-thione

C8H11N5OS — CID 3064497

IUPAC6-(2-hydroxyethylamino)-7-methyl-3H-purine-2-thione
SMILESCn1cnc2[nH]c(=S)nc(NCCO)c21
InChIInChI=1S/C8H11N5OS/c1-13-4-10-7-5(13)6(9-2-3-14)11-8(15)12-7/h4,14H,2-3H2,1H3,(H2,9,11,12,15)
InChIKeyUGACQVFJGNWJKI-UHFFFAOYSA-N
MW225.28 g/mol
LogP0.43
Rot. Bonds3

About 6-(2-hydroxyethylamino)-7-methyl-3H-purine-2-thione

6-(2-hydroxyethylamino)-7-methyl-3H-purine-2-thione (PubChem CID 3064497) has the molecular formula C8H11N5OS and a molecular weight of 225.28 g/mol. Its IUPAC name is 6-(2-hydroxyethylamino)-7-methyl-3H-purine-2-thione.

Molecular Properties

Compound Name6-(2-hydroxyethylamino)-7-methyl-3H-purine-2-thione
PubChem CID3064497
Molecular FormulaC8H11N5OS
Molecular Weight225.28 g/mol
Exact Mass225.07
IUPAC Name6-(2-hydroxyethylamino)-7-methyl-3H-purine-2-thione
SMILESCn1cnc2[nH]c(=S)nc(NCCO)c21
InChIInChI=1S/C8H11N5OS/c1-13-4-10-7-5(13)6(9-2-3-14)11-8(15)12-7/h4,14H,2-3H2,1H3,(H2,9,11,12,15)
InChIKeyUGACQVFJGNWJKI-UHFFFAOYSA-N
XLogP0.43
TPSA78.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 6-(2-hydroxyethylamino)-7-methyl-3H-purine-2-thione?
The IUPAC name of 6-(2-hydroxyethylamino)-7-methyl-3H-purine-2-thione (CID 3064497) is 6-(2-hydroxyethylamino)-7-methyl-3H-purine-2-thione.
What is the SMILES notation for 6-(2-hydroxyethylamino)-7-methyl-3H-purine-2-thione?
The canonical SMILES for 6-(2-hydroxyethylamino)-7-methyl-3H-purine-2-thione is Cn1cnc2[nH]c(=S)nc(NCCO)c21.
What is the InChIKey of 6-(2-hydroxyethylamino)-7-methyl-3H-purine-2-thione?
The InChIKey is UGACQVFJGNWJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5OS/c1-13-4-10-7-5(13)6(9-2-3-14)11-8(15)12-7/h4,14H,2-3H2,1H3,(H2,9,11,12,15).
What are the key properties of 6-(2-hydroxyethylamino)-7-methyl-3H-purine-2-thione?
6-(2-hydroxyethylamino)-7-methyl-3H-purine-2-thione has a molecular weight of 225.28 g/mol, XLogP of 0.43, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethylamino)-7-methyl-3H-purine-2-thione is sourced from PubChem (CID 3064497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).