2-(4-oxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidin-2-yl)acetic acid

C9H10N2O3S — CID 136699610

IUPAC2-(4-oxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidin-2-yl)acetic acid
SMILESO=C(O)Cc1nc2c(c(=O)[nH]1)CCSC2
InChIInChI=1S/C9H10N2O3S/c12-8(13)3-7-10-6-4-15-2-1-5(6)9(14)11-7/h1-4H2,(H,12,13)(H,10,11,14)
InChIKeyQHEFDURMCXYYDE-UHFFFAOYSA-N
MW226.26 g/mol
LogP0.19
Rot. Bonds2

About 2-(4-oxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidin-2-yl)acetic acid

2-(4-oxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidin-2-yl)acetic acid (PubChem CID 136699610) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is 2-(4-oxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-oxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidin-2-yl)acetic acid
PubChem CID136699610
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC Name2-(4-oxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidin-2-yl)acetic acid
SMILESO=C(O)Cc1nc2c(c(=O)[nH]1)CCSC2
InChIInChI=1S/C9H10N2O3S/c12-8(13)3-7-10-6-4-15-2-1-5(6)9(14)11-7/h1-4H2,(H,12,13)(H,10,11,14)
InChIKeyQHEFDURMCXYYDE-UHFFFAOYSA-N
XLogP0.19
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)acetic acid
CID 136699527
4-oxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidine-2-carbaldehyde
CID 136693551
2-(4-hydroxy-3,6-dihydro-2H-thiopyran-5-yl)acetic acid
CID 174451524
2-[2-(methylamino)propyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136699578
4-methoxy-6,8-dihydro-5H-thiopyrano[3,4-d]pyrimidine-2-carboxylic acid
CID 105483843
2-(5-cyclopropyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)acetic acid
CID 137159066
N-(1-methoxypropan-2-yl)-2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetamide
CID 75413844
3-amino-2-methyl-6,8-dihydro-5H-thiopyrano[3,4-b]pyridine-4-carboxylic acid
CID 82391810
2-cyclopropyl-6,8-dihydro-5H-thiopyrano[3,4-d]pyrimidine-4-carboxylic acid
CID 83871562
2-(4,5,7,8-tetrahydrothiepino[4,5-c][1,2]oxazol-3-yl)acetic acid
CID 83871644
2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136842478
5-propyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 47290220

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidin-2-yl)acetic acid?
The IUPAC name of 2-(4-oxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidin-2-yl)acetic acid (CID 136699610) is 2-(4-oxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidin-2-yl)acetic acid.
What is the SMILES notation for 2-(4-oxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidin-2-yl)acetic acid?
The canonical SMILES for 2-(4-oxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidin-2-yl)acetic acid is O=C(O)Cc1nc2c(c(=O)[nH]1)CCSC2.
What is the InChIKey of 2-(4-oxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidin-2-yl)acetic acid?
The InChIKey is QHEFDURMCXYYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S/c12-8(13)3-7-10-6-4-15-2-1-5(6)9(14)11-7/h1-4H2,(H,12,13)(H,10,11,14).
What are the key properties of 2-(4-oxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidin-2-yl)acetic acid?
2-(4-oxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidin-2-yl)acetic acid has a molecular weight of 226.26 g/mol, XLogP of 0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidin-2-yl)acetic acid is sourced from PubChem (CID 136699610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).