S-[4-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate

C12H13Cl2N3O3S — CID 171877042

IUPACS-[4-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1c[nH]c2nc(Cl)nc(Cl)c12
InChIInChI=1S/C12H13Cl2N3O3S/c1-5(18)21-3-2-7(19)9(20)6-4-15-11-8(6)10(13)16-12(14)17-11/h4,7,9,19-20H,2-3H2,1H3,(H,15,16,17)
InChIKeyYYBLBCAKOJGORF-UHFFFAOYSA-N
MW350.23 g/mol
LogP2.33
Rot. Bonds5

About S-[4-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171877042) has the molecular formula C12H13Cl2N3O3S and a molecular weight of 350.23 g/mol. Its IUPAC name is S-[4-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171877042
Molecular FormulaC12H13Cl2N3O3S
Molecular Weight350.23 g/mol
Exact Mass349.01
IUPAC NameS-[4-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1c[nH]c2nc(Cl)nc(Cl)c12
InChIInChI=1S/C12H13Cl2N3O3S/c1-5(18)21-3-2-7(19)9(20)6-4-15-11-8(6)10(13)16-12(14)17-11/h4,7,9,19-20H,2-3H2,1H3,(H,15,16,17)
InChIKeyYYBLBCAKOJGORF-UHFFFAOYSA-N
XLogP2.33
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate (CID 171877042) is S-[4-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1c[nH]c2nc(Cl)nc(Cl)c12.
What is the InChIKey of S-[4-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is YYBLBCAKOJGORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O3S/c1-5(18)21-3-2-7(19)9(20)6-4-15-11-8(6)10(13)16-12(14)17-11/h4,7,9,19-20H,2-3H2,1H3,(H,15,16,17).
What are the key properties of S-[4-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 350.23 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171877042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).