[3-carboxy-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxypropyl]-trimethylazanium

C12H18N3O6+ — CID 22450957

IUPAC[3-carboxy-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C12H17N3O6/c1-15(2,3)6-7(4-10(17)18)21-11(19)8-5-9(16)14-12(20)13-8/h5,7H,4,6H2,1-3H3,(H2-,13,14,16,17,18,20)/p+1
InChIKeyVOTPLFCPIRIALF-UHFFFAOYSA-O
MW300.29 g/mol
LogP-1.23
Rot. Bonds6

About [3-carboxy-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxypropyl]-trimethylazanium

[3-carboxy-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxypropyl]-trimethylazanium (PubChem CID 22450957) has the molecular formula C12H18N3O6+ and a molecular weight of 300.29 g/mol. Its IUPAC name is [3-carboxy-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxypropyl]-trimethylazanium
PubChem CID22450957
Molecular FormulaC12H18N3O6+
Molecular Weight300.29 g/mol
Exact Mass300.12
IUPAC Name[3-carboxy-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C12H17N3O6/c1-15(2,3)6-7(4-10(17)18)21-11(19)8-5-9(16)14-12(20)13-8/h5,7H,4,6H2,1-3H3,(H2-,13,14,16,17,18,20)/p+1
InChIKeyVOTPLFCPIRIALF-UHFFFAOYSA-O
XLogP-1.23
TPSA129.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 5-1.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxypropyl]-trimethylazanium (CID 22450957) is [3-carboxy-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxypropyl]-trimethylazanium is C[N+](C)(C)CC(CC(=O)O)OC(=O)c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of [3-carboxy-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxypropyl]-trimethylazanium?
The InChIKey is VOTPLFCPIRIALF-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17N3O6/c1-15(2,3)6-7(4-10(17)18)21-11(19)8-5-9(16)14-12(20)13-8/h5,7H,4,6H2,1-3H3,(H2-,13,14,16,17,18,20)/p+1.
What are the key properties of [3-carboxy-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxypropyl]-trimethylazanium?
[3-carboxy-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxypropyl]-trimethylazanium has a molecular weight of 300.29 g/mol, XLogP of -1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxypropyl]-trimethylazanium is sourced from PubChem (CID 22450957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).