2-amino-7-(2-hydroxyethoxymethyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

C11H15N5O4S — CID 135538708

IUPAC2-amino-7-(2-hydroxyethoxymethyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCSc1c(C(N)=O)c2c(=O)[nH]c(N)nc2n1COCCO
InChIInChI=1S/C11H15N5O4S/c1-21-10-5(7(12)18)6-8(14-11(13)15-9(6)19)16(10)4-20-3-2-17/h17H,2-4H2,1H3,(H2,12,18)(H3,13,14,15,19)
InChIKeyXHSHSQUPDNULPA-UHFFFAOYSA-N
MW313.34 g/mol
LogP-0.91
Rot. Bonds6

About 2-amino-7-(2-hydroxyethoxymethyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

2-amino-7-(2-hydroxyethoxymethyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 135538708) has the molecular formula C11H15N5O4S and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-amino-7-(2-hydroxyethoxymethyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-amino-7-(2-hydroxyethoxymethyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID135538708
Molecular FormulaC11H15N5O4S
Molecular Weight313.34 g/mol
Exact Mass313.08
IUPAC Name2-amino-7-(2-hydroxyethoxymethyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCSc1c(C(N)=O)c2c(=O)[nH]c(N)nc2n1COCCO
InChIInChI=1S/C11H15N5O4S/c1-21-10-5(7(12)18)6-8(14-11(13)15-9(6)19)16(10)4-20-3-2-17/h17H,2-4H2,1H3,(H2,12,18)(H3,13,14,15,19)
InChIKeyXHSHSQUPDNULPA-UHFFFAOYSA-N
XLogP-0.91
TPSA149.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-amino-7-(2-hydroxyethoxymethyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide 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 2-amino-7-(2-hydroxyethoxymethyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 2-amino-7-(2-hydroxyethoxymethyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 135538708) is 2-amino-7-(2-hydroxyethoxymethyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-amino-7-(2-hydroxyethoxymethyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 2-amino-7-(2-hydroxyethoxymethyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is CSc1c(C(N)=O)c2c(=O)[nH]c(N)nc2n1COCCO.
What is the InChIKey of 2-amino-7-(2-hydroxyethoxymethyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is XHSHSQUPDNULPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O4S/c1-21-10-5(7(12)18)6-8(14-11(13)15-9(6)19)16(10)4-20-3-2-17/h17H,2-4H2,1H3,(H2,12,18)(H3,13,14,15,19).
What are the key properties of 2-amino-7-(2-hydroxyethoxymethyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
2-amino-7-(2-hydroxyethoxymethyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 313.34 g/mol, XLogP of -0.91, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-(2-hydroxyethoxymethyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 135538708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).