[(5R)-6-dimethoxyphosphoryloxy-5-hydroxy-3-methylidene-2-sulfanylhexyl] N-isoquinolin-3-ylcarbamate

C19H25N2O7PS — CID 89204604

IUPAC[(5R)-6-dimethoxyphosphoryloxy-5-hydroxy-3-methylidene-2-sulfanylhexyl] N-isoquinolin-3-ylcarbamate
SMILESC=C(C[C@@H](O)COP(=O)(OC)OC)C(S)COC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C19H25N2O7PS/c1-13(8-16(22)11-28-29(24,25-2)26-3)17(30)12-27-19(23)21-18-9-14-6-4-5-7-15(14)10-20-18/h4-7,9-10,16-17,22,30H,1,8,11-12H2,2-3H3,(H,20,21,23)/t16-,17?/m1/s1
InChIKeyRGJMILQYLLJTRR-TZHYSIJRSA-N
MW456.46 g/mol
LogP3.81
Rot. Bonds11

About [(5R)-6-dimethoxyphosphoryloxy-5-hydroxy-3-methylidene-2-sulfanylhexyl] N-isoquinolin-3-ylcarbamate

[(5R)-6-dimethoxyphosphoryloxy-5-hydroxy-3-methylidene-2-sulfanylhexyl] N-isoquinolin-3-ylcarbamate (PubChem CID 89204604) has the molecular formula C19H25N2O7PS and a molecular weight of 456.46 g/mol. Its IUPAC name is [(5R)-6-dimethoxyphosphoryloxy-5-hydroxy-3-methylidene-2-sulfanylhexyl] N-isoquinolin-3-ylcarbamate.

Molecular Properties

Compound Name[(5R)-6-dimethoxyphosphoryloxy-5-hydroxy-3-methylidene-2-sulfanylhexyl] N-isoquinolin-3-ylcarbamate
PubChem CID89204604
Molecular FormulaC19H25N2O7PS
Molecular Weight456.46 g/mol
Exact Mass456.11
IUPAC Name[(5R)-6-dimethoxyphosphoryloxy-5-hydroxy-3-methylidene-2-sulfanylhexyl] N-isoquinolin-3-ylcarbamate
SMILESC=C(C[C@@H](O)COP(=O)(OC)OC)C(S)COC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C19H25N2O7PS/c1-13(8-16(22)11-28-29(24,25-2)26-3)17(30)12-27-19(23)21-18-9-14-6-4-5-7-15(14)10-20-18/h4-7,9-10,16-17,22,30H,1,8,11-12H2,2-3H3,(H,20,21,23)/t16-,17?/m1/s1
InChIKeyRGJMILQYLLJTRR-TZHYSIJRSA-N
XLogP3.81
TPSA116.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5R)-6-dimethoxyphosphoryloxy-5-hydroxy-3-methylidene-2-sulfanylhexyl] N-isoquinolin-3-ylcarbamate?
The IUPAC name of [(5R)-6-dimethoxyphosphoryloxy-5-hydroxy-3-methylidene-2-sulfanylhexyl] N-isoquinolin-3-ylcarbamate (CID 89204604) is [(5R)-6-dimethoxyphosphoryloxy-5-hydroxy-3-methylidene-2-sulfanylhexyl] N-isoquinolin-3-ylcarbamate.
What is the SMILES notation for [(5R)-6-dimethoxyphosphoryloxy-5-hydroxy-3-methylidene-2-sulfanylhexyl] N-isoquinolin-3-ylcarbamate?
The canonical SMILES for [(5R)-6-dimethoxyphosphoryloxy-5-hydroxy-3-methylidene-2-sulfanylhexyl] N-isoquinolin-3-ylcarbamate is C=C(C[C@@H](O)COP(=O)(OC)OC)C(S)COC(=O)Nc1cc2ccccc2cn1.
What is the InChIKey of [(5R)-6-dimethoxyphosphoryloxy-5-hydroxy-3-methylidene-2-sulfanylhexyl] N-isoquinolin-3-ylcarbamate?
The InChIKey is RGJMILQYLLJTRR-TZHYSIJRSA-N. The full InChI is InChI=1S/C19H25N2O7PS/c1-13(8-16(22)11-28-29(24,25-2)26-3)17(30)12-27-19(23)21-18-9-14-6-4-5-7-15(14)10-20-18/h4-7,9-10,16-17,22,30H,1,8,11-12H2,2-3H3,(H,20,21,23)/t16-,17?/m1/s1.
What are the key properties of [(5R)-6-dimethoxyphosphoryloxy-5-hydroxy-3-methylidene-2-sulfanylhexyl] N-isoquinolin-3-ylcarbamate?
[(5R)-6-dimethoxyphosphoryloxy-5-hydroxy-3-methylidene-2-sulfanylhexyl] N-isoquinolin-3-ylcarbamate has a molecular weight of 456.46 g/mol, XLogP of 3.81, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-6-dimethoxyphosphoryloxy-5-hydroxy-3-methylidene-2-sulfanylhexyl] N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 89204604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).