(2S)-2-azaniumyl-4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-methylsulfonio]butanoate

C11H18N3O5S+ — CID 7083922

IUPAC(2S)-2-azaniumyl-4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-methylsulfonio]butanoate
SMILESCn1c(O)c([S+](C)CC[C@H]([NH3+])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)/p+1/t6-,20?/m0/s1
InChIKeyQPYWDEBBLFBZMU-NUMTUQHPSA-O
MW304.35 g/mol
LogP-3.85
Rot. Bonds5

About (2S)-2-azaniumyl-4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-methylsulfonio]butanoate

(2S)-2-azaniumyl-4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-methylsulfonio]butanoate (PubChem CID 7083922) has the molecular formula C11H18N3O5S+ and a molecular weight of 304.35 g/mol. Its IUPAC name is (2S)-2-azaniumyl-4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-methylsulfonio]butanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-methylsulfonio]butanoate
PubChem CID7083922
Molecular FormulaC11H18N3O5S+
Molecular Weight304.35 g/mol
Exact Mass304.10
IUPAC Name(2S)-2-azaniumyl-4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-methylsulfonio]butanoate
SMILESCn1c(O)c([S+](C)CC[C@H]([NH3+])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)/p+1/t6-,20?/m0/s1
InChIKeyQPYWDEBBLFBZMU-NUMTUQHPSA-O
XLogP-3.85
TPSA132.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 5-3.85
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 (2S)-2-azaniumyl-4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-methylsulfonio]butanoate?
The IUPAC name of (2S)-2-azaniumyl-4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-methylsulfonio]butanoate (CID 7083922) is (2S)-2-azaniumyl-4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-methylsulfonio]butanoate.
What is the SMILES notation for (2S)-2-azaniumyl-4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-methylsulfonio]butanoate?
The canonical SMILES for (2S)-2-azaniumyl-4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-methylsulfonio]butanoate is Cn1c(O)c([S+](C)CC[C@H]([NH3+])C(=O)[O-])c(=O)n(C)c1=O.
What is the InChIKey of (2S)-2-azaniumyl-4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-methylsulfonio]butanoate?
The InChIKey is QPYWDEBBLFBZMU-NUMTUQHPSA-O. 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)/p+1/t6-,20?/m0/s1.
What are the key properties of (2S)-2-azaniumyl-4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-methylsulfonio]butanoate?
(2S)-2-azaniumyl-4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-methylsulfonio]butanoate has a molecular weight of 304.35 g/mol, XLogP of -3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-methylsulfonio]butanoate is sourced from PubChem (CID 7083922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).