S-[3-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroxypropyl] ethanethioate

C10H11ClN4O3S — CID 170822130

IUPACS-[3-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1[nH]nc2ncnc(Cl)c12
InChIInChI=1S/C10H11ClN4O3S/c1-4(16)19-2-5(17)8(18)7-6-9(11)12-3-13-10(6)15-14-7/h3,5,8,17-18H,2H2,1H3,(H,12,13,14,15)
InChIKeyMRZWIXPDQTUAPT-UHFFFAOYSA-N
MW302.74 g/mol
LogP0.68
Rot. Bonds4

About S-[3-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroxypropyl] ethanethioate

S-[3-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170822130) has the molecular formula C10H11ClN4O3S and a molecular weight of 302.74 g/mol. Its IUPAC name is S-[3-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170822130
Molecular FormulaC10H11ClN4O3S
Molecular Weight302.74 g/mol
Exact Mass302.02
IUPAC NameS-[3-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1[nH]nc2ncnc(Cl)c12
InChIInChI=1S/C10H11ClN4O3S/c1-4(16)19-2-5(17)8(18)7-6-9(11)12-3-13-10(6)15-14-7/h3,5,8,17-18H,2H2,1H3,(H,12,13,14,15)
InChIKeyMRZWIXPDQTUAPT-UHFFFAOYSA-N
XLogP0.68
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[3-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroxypropyl] ethanethioate (CID 170822130) is S-[3-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1[nH]nc2ncnc(Cl)c12.
What is the InChIKey of S-[3-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is MRZWIXPDQTUAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O3S/c1-4(16)19-2-5(17)8(18)7-6-9(11)12-3-13-10(6)15-14-7/h3,5,8,17-18H,2H2,1H3,(H,12,13,14,15).
What are the key properties of S-[3-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 302.74 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170822130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).