sodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoate

C8H8N3NaO5 — CID 146120967

IUPACsodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoate
SMILESO=C([O-])CCNC(=O)c1cc(=O)[nH]c(=O)[nH]1.[Na+]
InChIInChI=1S/C8H9N3O5.Na/c12-5-3-4(10-8(16)11-5)7(15)9-2-1-6(13)14;/h3H,1-2H2,(H,9,15)(H,13,14)(H2,10,11,12,16);/q;+1/p-1
InChIKeyCHJFNPOWNOUOLY-UHFFFAOYSA-M
MW249.16 g/mol
LogP-6.06
Rot. Bonds4

About sodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoate

sodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoate (PubChem CID 146120967) has the molecular formula C8H8N3NaO5 and a molecular weight of 249.16 g/mol. Its IUPAC name is sodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoate.

Molecular Properties

Compound Namesodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoate
PubChem CID146120967
Molecular FormulaC8H8N3NaO5
Molecular Weight249.16 g/mol
Exact Mass249.04
IUPAC Namesodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoate
SMILESO=C([O-])CCNC(=O)c1cc(=O)[nH]c(=O)[nH]1.[Na+]
InChIInChI=1S/C8H9N3O5.Na/c12-5-3-4(10-8(16)11-5)7(15)9-2-1-6(13)14;/h3H,1-2H2,(H,9,15)(H,13,14)(H2,10,11,12,16);/q;+1/p-1
InChIKeyCHJFNPOWNOUOLY-UHFFFAOYSA-M
XLogP-6.06
TPSA134.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.16
LogP ≤ 5-6.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,6-Dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)formamido]propanoic acid
CID 1272738
methyl N-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-beta-alaninate
CID 60637217
Orotyl-glycyl-glycine
CID 12921164
2-[(2,6-Dioxo-1,3-dihydropyrimidin-4-yl)carbonylamino]acetic acid
CID 1202228
4-[(2,6-Dioxo-1,3-dihydropyrimidin-4-yl)carbonylamino]butanoic acid
CID 1761612
3-(6-Methyluracilyl)alanine
CID 129691432
n-Butyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
CID 236624
3-[(2,6-Dioxo-1,3-dihydropyrimidin-4-yl)carbonylamino]propanoic acid
CID 1272737
4-{[(2,6-Dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)carbonyl]amino}butanoate
CID 1761611
sodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoic acid
CID 126478514
sodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoic acid
CID 126478533
lithium 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]acetate
CID 155823021

Frequently Asked Questions

What is the IUPAC name of sodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoate?
The IUPAC name of sodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoate (CID 146120967) is sodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoate.
What is the SMILES notation for sodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoate?
The canonical SMILES for sodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoate is O=C([O-])CCNC(=O)c1cc(=O)[nH]c(=O)[nH]1.[Na+].
What is the InChIKey of sodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoate?
The InChIKey is CHJFNPOWNOUOLY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9N3O5.Na/c12-5-3-4(10-8(16)11-5)7(15)9-2-1-6(13)14;/h3H,1-2H2,(H,9,15)(H,13,14)(H2,10,11,12,16);/q;+1/p-1.
What are the key properties of sodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoate?
sodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoate has a molecular weight of 249.16 g/mol, XLogP of -6.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoate is sourced from PubChem (CID 146120967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).