2-amino-7-(2-hydroxyethyl)-8-sulfanylidene-1,9-dihydropurin-6-one

C7H9N5O2S — CID 135566641

IUPAC2-amino-7-(2-hydroxyethyl)-8-sulfanylidene-1,9-dihydropurin-6-one
SMILESNc1nc2[nH]c(=S)n(CCO)c2c(=O)[nH]1
InChIInChI=1S/C7H9N5O2S/c8-6-9-4-3(5(14)11-6)12(1-2-13)7(15)10-4/h13H,1-2H2,(H4,8,9,10,11,14,15)
InChIKeyOYFBJNRCXXDVIZ-UHFFFAOYSA-N
MW227.25 g/mol
LogP-0.64
Rot. Bonds2

About 2-amino-7-(2-hydroxyethyl)-8-sulfanylidene-1,9-dihydropurin-6-one

2-amino-7-(2-hydroxyethyl)-8-sulfanylidene-1,9-dihydropurin-6-one (PubChem CID 135566641) has the molecular formula C7H9N5O2S and a molecular weight of 227.25 g/mol. Its IUPAC name is 2-amino-7-(2-hydroxyethyl)-8-sulfanylidene-1,9-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-7-(2-hydroxyethyl)-8-sulfanylidene-1,9-dihydropurin-6-one
PubChem CID135566641
Molecular FormulaC7H9N5O2S
Molecular Weight227.25 g/mol
Exact Mass227.05
IUPAC Name2-amino-7-(2-hydroxyethyl)-8-sulfanylidene-1,9-dihydropurin-6-one
SMILESNc1nc2[nH]c(=S)n(CCO)c2c(=O)[nH]1
InChIInChI=1S/C7H9N5O2S/c8-6-9-4-3(5(14)11-6)12(1-2-13)7(15)10-4/h13H,1-2H2,(H4,8,9,10,11,14,15)
InChIKeyOYFBJNRCXXDVIZ-UHFFFAOYSA-N
XLogP-0.64
TPSA112.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
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 2-amino-7-(2-hydroxyethyl)-8-sulfanylidene-1,9-dihydropurin-6-one?
The IUPAC name of 2-amino-7-(2-hydroxyethyl)-8-sulfanylidene-1,9-dihydropurin-6-one (CID 135566641) is 2-amino-7-(2-hydroxyethyl)-8-sulfanylidene-1,9-dihydropurin-6-one.
What is the SMILES notation for 2-amino-7-(2-hydroxyethyl)-8-sulfanylidene-1,9-dihydropurin-6-one?
The canonical SMILES for 2-amino-7-(2-hydroxyethyl)-8-sulfanylidene-1,9-dihydropurin-6-one is Nc1nc2[nH]c(=S)n(CCO)c2c(=O)[nH]1.
What is the InChIKey of 2-amino-7-(2-hydroxyethyl)-8-sulfanylidene-1,9-dihydropurin-6-one?
The InChIKey is OYFBJNRCXXDVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O2S/c8-6-9-4-3(5(14)11-6)12(1-2-13)7(15)10-4/h13H,1-2H2,(H4,8,9,10,11,14,15).
What are the key properties of 2-amino-7-(2-hydroxyethyl)-8-sulfanylidene-1,9-dihydropurin-6-one?
2-amino-7-(2-hydroxyethyl)-8-sulfanylidene-1,9-dihydropurin-6-one has a molecular weight of 227.25 g/mol, XLogP of -0.64, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-(2-hydroxyethyl)-8-sulfanylidene-1,9-dihydropurin-6-one is sourced from PubChem (CID 135566641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).