[(3S)-3-amino-3-carboxypropyl]-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-methylsulfanium

C11H18N3O5S+ — CID 7083923

IUPAC[(3S)-3-amino-3-carboxypropyl]-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-methylsulfanium
SMILESCn1c(O)c([S+](C)CC[C@H](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)/p+1/t6-,20?/m0/s1
InChIKeyQPYWDEBBLFBZMU-NUMTUQHPSA-O
MW304.35 g/mol
LogP-1.80
Rot. Bonds5

About [(3S)-3-amino-3-carboxypropyl]-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-methylsulfanium

[(3S)-3-amino-3-carboxypropyl]-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-methylsulfanium (PubChem CID 7083923) has the molecular formula C11H18N3O5S+ and a molecular weight of 304.35 g/mol. Its IUPAC name is [(3S)-3-amino-3-carboxypropyl]-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-methylsulfanium.

Molecular Properties

Compound Name[(3S)-3-amino-3-carboxypropyl]-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-methylsulfanium
PubChem CID7083923
Molecular FormulaC11H18N3O5S+
Molecular Weight304.35 g/mol
Exact Mass304.10
IUPAC Name[(3S)-3-amino-3-carboxypropyl]-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-methylsulfanium
SMILESCn1c(O)c([S+](C)CC[C@H](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)/p+1/t6-,20?/m0/s1
InChIKeyQPYWDEBBLFBZMU-NUMTUQHPSA-O
XLogP-1.80
TPSA127.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 5-1.80
H-Bond Donors ≤ 53
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 [(3S)-3-amino-3-carboxypropyl]-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-methylsulfanium?
The IUPAC name of [(3S)-3-amino-3-carboxypropyl]-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-methylsulfanium (CID 7083923) is [(3S)-3-amino-3-carboxypropyl]-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-methylsulfanium.
What is the SMILES notation for [(3S)-3-amino-3-carboxypropyl]-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-methylsulfanium?
The canonical SMILES for [(3S)-3-amino-3-carboxypropyl]-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-methylsulfanium is Cn1c(O)c([S+](C)CC[C@H](N)C(=O)O)c(=O)n(C)c1=O.
What is the InChIKey of [(3S)-3-amino-3-carboxypropyl]-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-methylsulfanium?
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 [(3S)-3-amino-3-carboxypropyl]-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-methylsulfanium?
[(3S)-3-amino-3-carboxypropyl]-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-methylsulfanium has a molecular weight of 304.35 g/mol, XLogP of -1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-amino-3-carboxypropyl]-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-methylsulfanium is sourced from PubChem (CID 7083923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).