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

C9H9N3O7 — CID 135652094

IUPAC2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]butanedioic acid
SMILESO=C(O)CC(/N=C/c1c(O)[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C9H9N3O7/c13-5(14)1-4(8(17)18)10-2-3-6(15)11-9(19)12-7(3)16/h2,4H,1H2,(H,13,14)(H,17,18)(H3,11,12,15,16,19)/b10-2+
InChIKeySDSTUWUKOUYHFU-WTDSWWLTSA-N
MW271.19 g/mol
LogP-1.88
Rot. Bonds5

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

2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]butanedioic acid (PubChem CID 135652094) has the molecular formula C9H9N3O7 and a molecular weight of 271.19 g/mol. Its IUPAC name is 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]butanedioic acid.

Molecular Properties

Compound Name2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]butanedioic acid
PubChem CID135652094
Molecular FormulaC9H9N3O7
Molecular Weight271.19 g/mol
Exact Mass271.04
IUPAC Name2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]butanedioic acid
SMILESO=C(O)CC(/N=C/c1c(O)[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C9H9N3O7/c13-5(14)1-4(8(17)18)10-2-3-6(15)11-9(19)12-7(3)16/h2,4H,1H2,(H,13,14)(H,17,18)(H3,11,12,15,16,19)/b10-2+
InChIKeySDSTUWUKOUYHFU-WTDSWWLTSA-N
XLogP-1.88
TPSA172.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 5-1.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]butanedioic acid?
The IUPAC name of 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]butanedioic acid (CID 135652094) is 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]butanedioic acid.
What is the SMILES notation for 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]butanedioic acid?
The canonical SMILES for 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]butanedioic acid is O=C(O)CC(/N=C/c1c(O)[nH]c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]butanedioic acid?
The InChIKey is SDSTUWUKOUYHFU-WTDSWWLTSA-N. The full InChI is InChI=1S/C9H9N3O7/c13-5(14)1-4(8(17)18)10-2-3-6(15)11-9(19)12-7(3)16/h2,4H,1H2,(H,13,14)(H,17,18)(H3,11,12,15,16,19)/b10-2+.
What are the key properties of 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]butanedioic acid?
2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]butanedioic acid has a molecular weight of 271.19 g/mol, XLogP of -1.88, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]butanedioic acid is sourced from PubChem (CID 135652094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).