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

C10H15N3O3S — CID 171875400

IUPACS-[4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cnc(N)nc1
InChIInChI=1S/C10H15N3O3S/c1-6(14)17-3-2-8(15)9(16)7-4-12-10(11)13-5-7/h4-5,8-9,15-16H,2-3H2,1H3,(H2,11,12,13)
InChIKeyBQKJGLXVIQGGEF-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.12
Rot. Bonds5

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

S-[4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171875400) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is S-[4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171875400
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC NameS-[4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cnc(N)nc1
InChIInChI=1S/C10H15N3O3S/c1-6(14)17-3-2-8(15)9(16)7-4-12-10(11)13-5-7/h4-5,8-9,15-16H,2-3H2,1H3,(H2,11,12,13)
InChIKeyBQKJGLXVIQGGEF-UHFFFAOYSA-N
XLogP0.12
TPSA109.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

S-[4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875687
S-[4-(2-cyanopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875690
S-[4-(6-amino-5-cyano-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876018
S-[4-(4-amino-6-chloro-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875521
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
S-(3,4-dihydroxy-4-pyridin-3-ylbutyl) ethanethioate
CID 171875294
S-[4-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875544
S-[3,4-dihydroxy-4-(1H-imidazo[4,5-b]pyridin-6-yl)butyl] ethanethioate
CID 171876061
S-[3,4-dihydroxy-4-(1H-pyrazolo[4,5-b]pyridin-6-yl)butyl] ethanethioate
CID 171876062
S-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171875609
S-[3,4-dihydroxy-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butyl] ethanethioate
CID 171876811

Frequently Asked Questions

What is the IUPAC name of S-[4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate (CID 171875400) is S-[4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1cnc(N)nc1.
What is the InChIKey of S-[4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is BQKJGLXVIQGGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-6(14)17-3-2-8(15)9(16)7-4-12-10(11)13-5-7/h4-5,8-9,15-16H,2-3H2,1H3,(H2,11,12,13).
What are the key properties of S-[4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 257.31 g/mol, XLogP of 0.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171875400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).