[8-[(2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]-oxosulfanium

C13H14N3O3S+ — CID 174149472

IUPAC[8-[(2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]-oxosulfanium
SMILESC[C@@]1(O)CCCC1n1c(=O)ccc2cnc([S+]=O)nc21
InChIInChI=1S/C13H14N3O3S/c1-13(18)6-2-3-9(13)16-10(17)5-4-8-7-14-12(20-19)15-11(8)16/h4-5,7,9,18H,2-3,6H2,1H3/q+1/t9?,13-/m1/s1
InChIKeyHNWSUMBIOUEPIY-WCRCJTMVSA-N
MW292.34 g/mol
LogP1.05
Rot. Bonds2

About [8-[(2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]-oxosulfanium

[8-[(2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]-oxosulfanium (PubChem CID 174149472) has the molecular formula C13H14N3O3S+ and a molecular weight of 292.34 g/mol. Its IUPAC name is [8-[(2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]-oxosulfanium.

Molecular Properties

Compound Name[8-[(2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]-oxosulfanium
PubChem CID174149472
Molecular FormulaC13H14N3O3S+
Molecular Weight292.34 g/mol
Exact Mass292.08
IUPAC Name[8-[(2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]-oxosulfanium
SMILESC[C@@]1(O)CCCC1n1c(=O)ccc2cnc([S+]=O)nc21
InChIInChI=1S/C13H14N3O3S/c1-13(18)6-2-3-9(13)16-10(17)5-4-8-7-14-12(20-19)15-11(8)16/h4-5,7,9,18H,2-3,6H2,1H3/q+1/t9?,13-/m1/s1
InChIKeyHNWSUMBIOUEPIY-WCRCJTMVSA-N
XLogP1.05
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-ethylsulfonylpiperidin-4-yl)amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
CID 134253078
8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(1-prop-1-en-2-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 166904383
8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[3,3,4,5,5-pentadeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 169009279
8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-[(E)-prop-1-enyl]sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 166903983
8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(2-methyl-1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 164581671
8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[4-(oxetan-3-ylsulfonyl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 164581736
8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(4-piperazin-1-ylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 170777669
8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253076
4-[[8-(2-hydroxy-2-methylcyclopentyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-1-sulfonamide
CID 134247636
4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-1-sulfonamide
CID 134272358
8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 166640289
tert-butyl 4-[[4-[4-[[8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidine-1-carboxylate
CID 174190116

Frequently Asked Questions

What is the IUPAC name of [8-[(2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]-oxosulfanium?
The IUPAC name of [8-[(2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]-oxosulfanium (CID 174149472) is [8-[(2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]-oxosulfanium.
What is the SMILES notation for [8-[(2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]-oxosulfanium?
The canonical SMILES for [8-[(2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]-oxosulfanium is C[C@@]1(O)CCCC1n1c(=O)ccc2cnc([S+]=O)nc21.
What is the InChIKey of [8-[(2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]-oxosulfanium?
The InChIKey is HNWSUMBIOUEPIY-WCRCJTMVSA-N. The full InChI is InChI=1S/C13H14N3O3S/c1-13(18)6-2-3-9(13)16-10(17)5-4-8-7-14-12(20-19)15-11(8)16/h4-5,7,9,18H,2-3,6H2,1H3/q+1/t9?,13-/m1/s1.
What are the key properties of [8-[(2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]-oxosulfanium?
[8-[(2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]-oxosulfanium has a molecular weight of 292.34 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]-oxosulfanium is sourced from PubChem (CID 174149472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).