4-amino-7-(2-hydroxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide

C10H13N5O2S — CID 3005972

IUPAC4-amino-7-(2-hydroxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
SMILESNC(=S)c1cn(COCCO)c2ncnc(N)c12
InChIInChI=1S/C10H13N5O2S/c11-8-7-6(9(12)18)3-15(5-17-2-1-16)10(7)14-4-13-8/h3-4,16H,1-2,5H2,(H2,12,18)(H2,11,13,14)
InChIKeyGVCLNACSYKYUHP-UHFFFAOYSA-N
MW267.31 g/mol
LogP-0.39
Rot. Bonds5

About 4-amino-7-(2-hydroxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide

4-amino-7-(2-hydroxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide (PubChem CID 3005972) has the molecular formula C10H13N5O2S and a molecular weight of 267.31 g/mol. Its IUPAC name is 4-amino-7-(2-hydroxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide.

Molecular Properties

Compound Name4-amino-7-(2-hydroxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
PubChem CID3005972
Molecular FormulaC10H13N5O2S
Molecular Weight267.31 g/mol
Exact Mass267.08
IUPAC Name4-amino-7-(2-hydroxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
SMILESNC(=S)c1cn(COCCO)c2ncnc(N)c12
InChIInChI=1S/C10H13N5O2S/c11-8-7-6(9(12)18)3-15(5-17-2-1-16)10(7)14-4-13-8/h3-4,16H,1-2,5H2,(H2,12,18)(H2,11,13,14)
InChIKeyGVCLNACSYKYUHP-UHFFFAOYSA-N
XLogP-0.39
TPSA112.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-7-(2-hydroxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-(2-hydroxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The IUPAC name of 4-amino-7-(2-hydroxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide (CID 3005972) is 4-amino-7-(2-hydroxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide.
What is the SMILES notation for 4-amino-7-(2-hydroxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The canonical SMILES for 4-amino-7-(2-hydroxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide is NC(=S)c1cn(COCCO)c2ncnc(N)c12.
What is the InChIKey of 4-amino-7-(2-hydroxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The InChIKey is GVCLNACSYKYUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2S/c11-8-7-6(9(12)18)3-15(5-17-2-1-16)10(7)14-4-13-8/h3-4,16H,1-2,5H2,(H2,12,18)(H2,11,13,14).
What are the key properties of 4-amino-7-(2-hydroxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
4-amino-7-(2-hydroxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide has a molecular weight of 267.31 g/mol, XLogP of -0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-(2-hydroxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide is sourced from PubChem (CID 3005972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).