5-[(3-amino-3-carboxypropyl)-methylsulfonio]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate

C11H17N3O5S — CID 3761798

IUPAC5-[(3-amino-3-carboxypropyl)-methylsulfonio]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate
SMILESCn1c([O-])c([S+](C)CCC(N)C(=O)O)c(=O)n(C)c1=O
InChIInChI=1S/C11H17N3O5S/c1-13-8(15)7(9(16)14(2)11(13)19)20(3)5-4-6(12)10(17)18/h6H,4-5,12H2,1-3H3,(H-,15,16,17,18)
InChIKeyQPYWDEBBLFBZMU-UHFFFAOYSA-N
MW303.34 g/mol
LogP-2.43
Rot. Bonds5

About 5-[(3-amino-3-carboxypropyl)-methylsulfonio]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate

5-[(3-amino-3-carboxypropyl)-methylsulfonio]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate (PubChem CID 3761798) has the molecular formula C11H17N3O5S and a molecular weight of 303.34 g/mol. Its IUPAC name is 5-[(3-amino-3-carboxypropyl)-methylsulfonio]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate.

Molecular Properties

Compound Name5-[(3-amino-3-carboxypropyl)-methylsulfonio]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate
PubChem CID3761798
Molecular FormulaC11H17N3O5S
Molecular Weight303.34 g/mol
Exact Mass303.09
IUPAC Name5-[(3-amino-3-carboxypropyl)-methylsulfonio]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate
SMILESCn1c([O-])c([S+](C)CCC(N)C(=O)O)c(=O)n(C)c1=O
InChIInChI=1S/C11H17N3O5S/c1-13-8(15)7(9(16)14(2)11(13)19)20(3)5-4-6(12)10(17)18/h6H,4-5,12H2,1-3H3,(H-,15,16,17,18)
InChIKeyQPYWDEBBLFBZMU-UHFFFAOYSA-N
XLogP-2.43
TPSA130.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 5-2.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-amino-3-carboxypropyl)-methylsulfonio]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate?
The IUPAC name of 5-[(3-amino-3-carboxypropyl)-methylsulfonio]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate (CID 3761798) is 5-[(3-amino-3-carboxypropyl)-methylsulfonio]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate.
What is the SMILES notation for 5-[(3-amino-3-carboxypropyl)-methylsulfonio]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate?
The canonical SMILES for 5-[(3-amino-3-carboxypropyl)-methylsulfonio]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate is Cn1c([O-])c([S+](C)CCC(N)C(=O)O)c(=O)n(C)c1=O.
What is the InChIKey of 5-[(3-amino-3-carboxypropyl)-methylsulfonio]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate?
The InChIKey is QPYWDEBBLFBZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5S/c1-13-8(15)7(9(16)14(2)11(13)19)20(3)5-4-6(12)10(17)18/h6H,4-5,12H2,1-3H3,(H-,15,16,17,18).
What are the key properties of 5-[(3-amino-3-carboxypropyl)-methylsulfonio]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate?
5-[(3-amino-3-carboxypropyl)-methylsulfonio]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate has a molecular weight of 303.34 g/mol, XLogP of -2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-amino-3-carboxypropyl)-methylsulfonio]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate is sourced from PubChem (CID 3761798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).