(2R,5S)-5-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)thiolane-2-carboxylic acid

C12H11N3O3S — CID 137229772

IUPAC(2R,5S)-5-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)thiolane-2-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](c2nc3cnccc3c(=O)[nH]2)S1
InChIInChI=1S/C12H11N3O3S/c16-11-6-3-4-13-5-7(6)14-10(15-11)8-1-2-9(19-8)12(17)18/h3-5,8-9H,1-2H2,(H,17,18)(H,14,15,16)/t8-,9+/m0/s1
InChIKeyPQXQDAKKDYHYJN-DTWKUNHWSA-N
MW277.31 g/mol
LogP1.34
Rot. Bonds2

About (2R,5S)-5-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)thiolane-2-carboxylic acid

(2R,5S)-5-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)thiolane-2-carboxylic acid (PubChem CID 137229772) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is (2R,5S)-5-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)thiolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)thiolane-2-carboxylic acid
PubChem CID137229772
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name(2R,5S)-5-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)thiolane-2-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](c2nc3cnccc3c(=O)[nH]2)S1
InChIInChI=1S/C12H11N3O3S/c16-11-6-3-4-13-5-7(6)14-10(15-11)8-1-2-9(19-8)12(17)18/h3-5,8-9H,1-2H2,(H,17,18)(H,14,15,16)/t8-,9+/m0/s1
InChIKeyPQXQDAKKDYHYJN-DTWKUNHWSA-N
XLogP1.34
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)thiolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)thiolane-2-carboxylic acid (CID 137229772) is (2R,5S)-5-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)thiolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)thiolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)thiolane-2-carboxylic acid is O=C(O)[C@H]1CC[C@@H](c2nc3cnccc3c(=O)[nH]2)S1.
What is the InChIKey of (2R,5S)-5-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)thiolane-2-carboxylic acid?
The InChIKey is PQXQDAKKDYHYJN-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H11N3O3S/c16-11-6-3-4-13-5-7(6)14-10(15-11)8-1-2-9(19-8)12(17)18/h3-5,8-9H,1-2H2,(H,17,18)(H,14,15,16)/t8-,9+/m0/s1.
What are the key properties of (2R,5S)-5-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)thiolane-2-carboxylic acid?
(2R,5S)-5-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)thiolane-2-carboxylic acid has a molecular weight of 277.31 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)thiolane-2-carboxylic acid is sourced from PubChem (CID 137229772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).