1-(2-hydroxyethyl)-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one

C8H9N3O2S — CID 23627928

IUPAC1-(2-hydroxyethyl)-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(CCO)c2cc[nH]c12
InChIInChI=1S/C8H9N3O2S/c12-4-3-11-5-1-2-9-6(5)7(13)10-8(11)14/h1-2,9,12H,3-4H2,(H,10,13,14)
InChIKeyWIIWHLYCXHMVQS-UHFFFAOYSA-N
MW211.25 g/mol
LogP0.38
Rot. Bonds2

About 1-(2-hydroxyethyl)-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one

1-(2-hydroxyethyl)-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 23627928) has the molecular formula C8H9N3O2S and a molecular weight of 211.25 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID23627928
Molecular FormulaC8H9N3O2S
Molecular Weight211.25 g/mol
Exact Mass211.04
IUPAC Name1-(2-hydroxyethyl)-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(CCO)c2cc[nH]c12
InChIInChI=1S/C8H9N3O2S/c12-4-3-11-5-1-2-9-6(5)7(13)10-8(11)14/h1-2,9,12H,3-4H2,(H,10,13,14)
InChIKeyWIIWHLYCXHMVQS-UHFFFAOYSA-N
XLogP0.38
TPSA73.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 1-(2-hydroxyethyl)-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 1-(2-hydroxyethyl)-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 23627928) is 1-(2-hydroxyethyl)-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 1-(2-hydroxyethyl)-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 1-(2-hydroxyethyl)-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one is O=c1[nH]c(=S)n(CCO)c2cc[nH]c12.
What is the InChIKey of 1-(2-hydroxyethyl)-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is WIIWHLYCXHMVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2S/c12-4-3-11-5-1-2-9-6(5)7(13)10-8(11)14/h1-2,9,12H,3-4H2,(H,10,13,14).
What are the key properties of 1-(2-hydroxyethyl)-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
1-(2-hydroxyethyl)-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 211.25 g/mol, XLogP of 0.38, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 23627928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).