S-[4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate

C10H14ClN3O3S — CID 171875687

IUPACS-[4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cnc(N)nc1Cl
InChIInChI=1S/C10H14ClN3O3S/c1-5(15)18-3-2-7(16)8(17)6-4-13-10(12)14-9(6)11/h4,7-8,16-17H,2-3H2,1H3,(H2,12,13,14)
InChIKeyNAWVENIFFYJBKE-UHFFFAOYSA-N
MW291.76 g/mol
LogP0.78
Rot. Bonds5

About S-[4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171875687) has the molecular formula C10H14ClN3O3S and a molecular weight of 291.76 g/mol. Its IUPAC name is S-[4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171875687
Molecular FormulaC10H14ClN3O3S
Molecular Weight291.76 g/mol
Exact Mass291.04
IUPAC NameS-[4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cnc(N)nc1Cl
InChIInChI=1S/C10H14ClN3O3S/c1-5(15)18-3-2-7(16)8(17)6-4-13-10(12)14-9(6)11/h4,7-8,16-17H,2-3H2,1H3,(H2,12,13,14)
InChIKeyNAWVENIFFYJBKE-UHFFFAOYSA-N
XLogP0.78
TPSA109.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze S-[4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate with MolForge

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

Launch Full Analysis

Related Compounds

S-[4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875400
S-[4-(4-amino-6-chloro-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875521
N-[4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutyl]acetamide
CID 171882852
1-(2-amino-4-chloropyrimidin-5-yl)-4-sulfanylbutane-1,2-diol
CID 171873895
S-[4-(5-amino-6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875528
S-[4-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875544
S-[4-(2-chloro-5-cyano-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875852
S-[4-(4-amino-2,3-dichlorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875962
4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutanoic acid
CID 171877478
S-[4-(3-amino-5-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875558
S-[4-(3-amino-5-chlorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875579
5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 171876505

Frequently Asked Questions

What is the IUPAC name of S-[4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate (CID 171875687) is S-[4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1cnc(N)nc1Cl.
What is the InChIKey of S-[4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is NAWVENIFFYJBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O3S/c1-5(15)18-3-2-7(16)8(17)6-4-13-10(12)14-9(6)11/h4,7-8,16-17H,2-3H2,1H3,(H2,12,13,14).
What are the key properties of S-[4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 291.76 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171875687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).