2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid;hydrate

C7H11N3O5 — CID 6431744

IUPAC2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid;hydrate
SMILESNC(Cn1ccc(=O)[nH]c1=O)C(=O)O.O
InChIInChI=1S/C7H9N3O4.H2O/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14;/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14);1H2
InChIKeyHHCYLBAKLAJZLD-UHFFFAOYSA-N
MW217.18 g/mol
LogP-2.88
Rot. Bonds3

About 2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid;hydrate

2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid;hydrate (PubChem CID 6431744) has the molecular formula C7H11N3O5 and a molecular weight of 217.18 g/mol. Its IUPAC name is 2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid;hydrate.

Molecular Properties

Compound Name2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid;hydrate
PubChem CID6431744
Molecular FormulaC7H11N3O5
Molecular Weight217.18 g/mol
Exact Mass217.07
IUPAC Name2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid;hydrate
SMILESNC(Cn1ccc(=O)[nH]c1=O)C(=O)O.O
InChIInChI=1S/C7H9N3O4.H2O/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14;/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14);1H2
InChIKeyHHCYLBAKLAJZLD-UHFFFAOYSA-N
XLogP-2.88
TPSA149.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 5-2.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-(2,4-dioxopyrimidin-1-yl)butanoic acid
CID 53462120
1-(2,2-dihydroxyethyl)pyrimidine-2,4-dione
CID 131057862
(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-hydroxypropanoate
CID 7297618
2-benzamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
CID 162789611
1-[(2,4-dioxopyrimidin-1-yl)methyl]pyrimidine-2,4-dione
CID 57209539
1-(selanylmethyl)pyrimidine-2,4-dione
CID 173469434
2-(2,4-dioxopyrimidin-1-yl)acetohydrazide
CID 43236986
1-(2-aminoethyl)pyrimidine-2,4-dione
CID 10964739
[3-(2,4-dioxopyrimidin-1-yl)-2-fluoropropoxy]methylphosphonic acid
CID 56946660
2-(2,4-dioxopyrimidin-1-yl)ethyl acetate
CID 2058214
2-(2,4-dioxopyrimidin-1-yl)ethyl benzoate
CID 151246005
N-carbamoyl-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 63812524

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid;hydrate?
The IUPAC name of 2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid;hydrate (CID 6431744) is 2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid;hydrate.
What is the SMILES notation for 2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid;hydrate?
The canonical SMILES for 2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid;hydrate is NC(Cn1ccc(=O)[nH]c1=O)C(=O)O.O.
What is the InChIKey of 2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid;hydrate?
The InChIKey is HHCYLBAKLAJZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4.H2O/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14;/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14);1H2.
What are the key properties of 2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid;hydrate?
2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid;hydrate has a molecular weight of 217.18 g/mol, XLogP of -2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid;hydrate is sourced from PubChem (CID 6431744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).