3-(4-oxo-5,7-dihydro-3H-furo[3,4-d]pyrimidin-2-yl)propanoic acid

C9H10N2O4 — CID 136866613

IUPAC3-(4-oxo-5,7-dihydro-3H-furo[3,4-d]pyrimidin-2-yl)propanoic acid
SMILESO=C(O)CCc1nc2c(c(=O)[nH]1)COC2
InChIInChI=1S/C9H10N2O4/c12-8(13)2-1-7-10-6-4-15-3-5(6)9(14)11-7/h1-4H2,(H,12,13)(H,10,11,14)
InChIKeyAFTCDWPPALAHIJ-UHFFFAOYSA-N
MW210.19 g/mol
LogP-0.18
Rot. Bonds3

About 3-(4-oxo-5,7-dihydro-3H-furo[3,4-d]pyrimidin-2-yl)propanoic acid

3-(4-oxo-5,7-dihydro-3H-furo[3,4-d]pyrimidin-2-yl)propanoic acid (PubChem CID 136866613) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 3-(4-oxo-5,7-dihydro-3H-furo[3,4-d]pyrimidin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-oxo-5,7-dihydro-3H-furo[3,4-d]pyrimidin-2-yl)propanoic acid
PubChem CID136866613
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name3-(4-oxo-5,7-dihydro-3H-furo[3,4-d]pyrimidin-2-yl)propanoic acid
SMILESO=C(O)CCc1nc2c(c(=O)[nH]1)COC2
InChIInChI=1S/C9H10N2O4/c12-8(13)2-1-7-10-6-4-15-3-5(6)9(14)11-7/h1-4H2,(H,12,13)(H,10,11,14)
InChIKeyAFTCDWPPALAHIJ-UHFFFAOYSA-N
XLogP-0.18
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-5,7-dihydro-3H-furo[3,4-d]pyrimidin-2-yl)propanoic acid?
The IUPAC name of 3-(4-oxo-5,7-dihydro-3H-furo[3,4-d]pyrimidin-2-yl)propanoic acid (CID 136866613) is 3-(4-oxo-5,7-dihydro-3H-furo[3,4-d]pyrimidin-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-oxo-5,7-dihydro-3H-furo[3,4-d]pyrimidin-2-yl)propanoic acid?
The canonical SMILES for 3-(4-oxo-5,7-dihydro-3H-furo[3,4-d]pyrimidin-2-yl)propanoic acid is O=C(O)CCc1nc2c(c(=O)[nH]1)COC2.
What is the InChIKey of 3-(4-oxo-5,7-dihydro-3H-furo[3,4-d]pyrimidin-2-yl)propanoic acid?
The InChIKey is AFTCDWPPALAHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c12-8(13)2-1-7-10-6-4-15-3-5(6)9(14)11-7/h1-4H2,(H,12,13)(H,10,11,14).
What are the key properties of 3-(4-oxo-5,7-dihydro-3H-furo[3,4-d]pyrimidin-2-yl)propanoic acid?
3-(4-oxo-5,7-dihydro-3H-furo[3,4-d]pyrimidin-2-yl)propanoic acid has a molecular weight of 210.19 g/mol, XLogP of -0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-5,7-dihydro-3H-furo[3,4-d]pyrimidin-2-yl)propanoic acid is sourced from PubChem (CID 136866613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).