(2S)-2-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]butanedioic acid

C15H13N3O7 — CID 135957733

IUPAC(2S)-2-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]butanedioic acid
SMILESO=C(O)C[C@H](/N=C/c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C15H13N3O7/c19-11(20)6-10(14(23)24)16-7-9-12(21)17-15(25)18(13(9)22)8-4-2-1-3-5-8/h1-5,7,10,22H,6H2,(H,19,20)(H,23,24)(H,17,21,25)/b16-7+/t10-/m0/s1
InChIKeyGTUPRJYQBYFULI-NPVNMOQSSA-N
MW347.28 g/mol
LogP-0.42
Rot. Bonds6

About (2S)-2-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]butanedioic acid

(2S)-2-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]butanedioic acid (PubChem CID 135957733) has the molecular formula C15H13N3O7 and a molecular weight of 347.28 g/mol. Its IUPAC name is (2S)-2-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]butanedioic acid
PubChem CID135957733
Molecular FormulaC15H13N3O7
Molecular Weight347.28 g/mol
Exact Mass347.08
IUPAC Name(2S)-2-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]butanedioic acid
SMILESO=C(O)C[C@H](/N=C/c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C15H13N3O7/c19-11(20)6-10(14(23)24)16-7-9-12(21)17-15(25)18(13(9)22)8-4-2-1-3-5-8/h1-5,7,10,22H,6H2,(H,19,20)(H,23,24)(H,17,21,25)/b16-7+/t10-/m0/s1
InChIKeyGTUPRJYQBYFULI-NPVNMOQSSA-N
XLogP-0.42
TPSA162.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]butanedioic acid?
The IUPAC name of (2S)-2-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]butanedioic acid (CID 135957733) is (2S)-2-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]butanedioic acid.
What is the SMILES notation for (2S)-2-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]butanedioic acid?
The canonical SMILES for (2S)-2-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]butanedioic acid is O=C(O)C[C@H](/N=C/c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of (2S)-2-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]butanedioic acid?
The InChIKey is GTUPRJYQBYFULI-NPVNMOQSSA-N. The full InChI is InChI=1S/C15H13N3O7/c19-11(20)6-10(14(23)24)16-7-9-12(21)17-15(25)18(13(9)22)8-4-2-1-3-5-8/h1-5,7,10,22H,6H2,(H,19,20)(H,23,24)(H,17,21,25)/b16-7+/t10-/m0/s1.
What are the key properties of (2S)-2-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]butanedioic acid?
(2S)-2-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]butanedioic acid has a molecular weight of 347.28 g/mol, XLogP of -0.42, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]butanedioic acid is sourced from PubChem (CID 135957733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).