3-[2-amino-4-oxo-6-[(1S,2R)-1,2,3-trihydroxypropyl]pteridin-3-yl]propanoic acid

C12H15N5O6 — CID 69486186

IUPAC3-[2-amino-4-oxo-6-[(1S,2R)-1,2,3-trihydroxypropyl]pteridin-3-yl]propanoic acid
SMILESNc1nc2ncc([C@H](O)[C@H](O)CO)nc2c(=O)n1CCC(=O)O
InChIInChI=1S/C12H15N5O6/c13-12-16-10-8(11(23)17(12)2-1-7(20)21)15-5(3-14-10)9(22)6(19)4-18/h3,6,9,18-19,22H,1-2,4H2,(H,20,21)(H2,13,14,16)/t6-,9+/m1/s1
InChIKeyVZAFWMTXBBTYRG-MUWHJKNJSA-N
MW325.28 g/mol
LogP-2.37
Rot. Bonds6

About 3-[2-amino-4-oxo-6-[(1S,2R)-1,2,3-trihydroxypropyl]pteridin-3-yl]propanoic acid

3-[2-amino-4-oxo-6-[(1S,2R)-1,2,3-trihydroxypropyl]pteridin-3-yl]propanoic acid (PubChem CID 69486186) has the molecular formula C12H15N5O6 and a molecular weight of 325.28 g/mol. Its IUPAC name is 3-[2-amino-4-oxo-6-[(1S,2R)-1,2,3-trihydroxypropyl]pteridin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-amino-4-oxo-6-[(1S,2R)-1,2,3-trihydroxypropyl]pteridin-3-yl]propanoic acid
PubChem CID69486186
Molecular FormulaC12H15N5O6
Molecular Weight325.28 g/mol
Exact Mass325.10
IUPAC Name3-[2-amino-4-oxo-6-[(1S,2R)-1,2,3-trihydroxypropyl]pteridin-3-yl]propanoic acid
SMILESNc1nc2ncc([C@H](O)[C@H](O)CO)nc2c(=O)n1CCC(=O)O
InChIInChI=1S/C12H15N5O6/c13-12-16-10-8(11(23)17(12)2-1-7(20)21)15-5(3-14-10)9(22)6(19)4-18/h3,6,9,18-19,22H,1-2,4H2,(H,20,21)(H2,13,14,16)/t6-,9+/m1/s1
InChIKeyVZAFWMTXBBTYRG-MUWHJKNJSA-N
XLogP-2.37
TPSA184.68 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 5-2.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-oxo-6-[(1S,2R)-1,2,3-trihydroxypropyl]pteridin-3-yl]propanoic acid?
The IUPAC name of 3-[2-amino-4-oxo-6-[(1S,2R)-1,2,3-trihydroxypropyl]pteridin-3-yl]propanoic acid (CID 69486186) is 3-[2-amino-4-oxo-6-[(1S,2R)-1,2,3-trihydroxypropyl]pteridin-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-amino-4-oxo-6-[(1S,2R)-1,2,3-trihydroxypropyl]pteridin-3-yl]propanoic acid?
The canonical SMILES for 3-[2-amino-4-oxo-6-[(1S,2R)-1,2,3-trihydroxypropyl]pteridin-3-yl]propanoic acid is Nc1nc2ncc([C@H](O)[C@H](O)CO)nc2c(=O)n1CCC(=O)O.
What is the InChIKey of 3-[2-amino-4-oxo-6-[(1S,2R)-1,2,3-trihydroxypropyl]pteridin-3-yl]propanoic acid?
The InChIKey is VZAFWMTXBBTYRG-MUWHJKNJSA-N. The full InChI is InChI=1S/C12H15N5O6/c13-12-16-10-8(11(23)17(12)2-1-7(20)21)15-5(3-14-10)9(22)6(19)4-18/h3,6,9,18-19,22H,1-2,4H2,(H,20,21)(H2,13,14,16)/t6-,9+/m1/s1.
What are the key properties of 3-[2-amino-4-oxo-6-[(1S,2R)-1,2,3-trihydroxypropyl]pteridin-3-yl]propanoic acid?
3-[2-amino-4-oxo-6-[(1S,2R)-1,2,3-trihydroxypropyl]pteridin-3-yl]propanoic acid has a molecular weight of 325.28 g/mol, XLogP of -2.37, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-oxo-6-[(1S,2R)-1,2,3-trihydroxypropyl]pteridin-3-yl]propanoic acid is sourced from PubChem (CID 69486186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).