(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one;phosphoric acid

C11H19N2O5PS — CID 70356679

IUPAC(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one;phosphoric acid
SMILESCC[C@H]1C(=O)SC[C@@H]1Cc1cncn1C.O=P(O)(O)O
InChIInChI=1S/C11H16N2OS.H3O4P/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;1-5(2,3)4/h5,7-8,10H,3-4,6H2,1-2H3;(H3,1,2,3,4)/t8-,10+;/m0./s1
InChIKeyPSRPKRDUWXFVQS-KXNXZCPBSA-N
MW322.32 g/mol
LogP0.95
Rot. Bonds3

About (3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one;phosphoric acid

(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one;phosphoric acid (PubChem CID 70356679) has the molecular formula C11H19N2O5PS and a molecular weight of 322.32 g/mol. Its IUPAC name is (3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one;phosphoric acid.

Molecular Properties

Compound Name(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one;phosphoric acid
PubChem CID70356679
Molecular FormulaC11H19N2O5PS
Molecular Weight322.32 g/mol
Exact Mass322.08
IUPAC Name(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one;phosphoric acid
SMILESCC[C@H]1C(=O)SC[C@@H]1Cc1cncn1C.O=P(O)(O)O
InChIInChI=1S/C11H16N2OS.H3O4P/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;1-5(2,3)4/h5,7-8,10H,3-4,6H2,1-2H3;(H3,1,2,3,4)/t8-,10+;/m0./s1
InChIKeyPSRPKRDUWXFVQS-KXNXZCPBSA-N
XLogP0.95
TPSA112.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one;phosphoric acid?
The IUPAC name of (3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one;phosphoric acid (CID 70356679) is (3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one;phosphoric acid.
What is the SMILES notation for (3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one;phosphoric acid?
The canonical SMILES for (3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one;phosphoric acid is CC[C@H]1C(=O)SC[C@@H]1Cc1cncn1C.O=P(O)(O)O.
What is the InChIKey of (3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one;phosphoric acid?
The InChIKey is PSRPKRDUWXFVQS-KXNXZCPBSA-N. The full InChI is InChI=1S/C11H16N2OS.H3O4P/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;1-5(2,3)4/h5,7-8,10H,3-4,6H2,1-2H3;(H3,1,2,3,4)/t8-,10+;/m0./s1.
What are the key properties of (3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one;phosphoric acid?
(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one;phosphoric acid has a molecular weight of 322.32 g/mol, XLogP of 0.95, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one;phosphoric acid is sourced from PubChem (CID 70356679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).