2-cyanoethyl [(3R,4S,5S,8S)-3-hydroxy-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]non-1-yn-5-yl] phosphate;triethylazanium

C25H43N2O7P — CID 10929352

IUPAC2-cyanoethyl [(3R,4S,5S,8S)-3-hydroxy-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]non-1-yn-5-yl] phosphate;triethylazanium
SMILESC#C[C@H](O)[C@H](C)[C@H](CC[C@H](C)[C@@H]1OC(=O)C=C[C@@H]1C)OP(=O)([O-])OCCC#N.CC[NH+](CC)CC
InChIInChI=1S/C19H28NO7P.C6H15N/c1-5-16(21)15(4)17(27-28(23,24)25-12-6-11-20)9-7-13(2)19-14(3)8-10-18(22)26-19;1-4-7(5-2)6-3/h1,8,10,13-17,19,21H,6-7,9,12H2,2-4H3,(H,23,24);4-6H2,1-3H3/t13-,14-,15-,16-,17-,19-;/m0./s1
InChIKeyHPVDUAIKAZVNNI-ZSRBRGKJSA-N
MW514.60 g/mol
LogP1.87
Rot. Bonds14

About 2-cyanoethyl [(3R,4S,5S,8S)-3-hydroxy-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]non-1-yn-5-yl] phosphate;triethylazanium

2-cyanoethyl [(3R,4S,5S,8S)-3-hydroxy-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]non-1-yn-5-yl] phosphate;triethylazanium (PubChem CID 10929352) has the molecular formula C25H43N2O7P and a molecular weight of 514.60 g/mol. Its IUPAC name is 2-cyanoethyl [(3R,4S,5S,8S)-3-hydroxy-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]non-1-yn-5-yl] phosphate;triethylazanium.

Molecular Properties

Compound Name2-cyanoethyl [(3R,4S,5S,8S)-3-hydroxy-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]non-1-yn-5-yl] phosphate;triethylazanium
PubChem CID10929352
Molecular FormulaC25H43N2O7P
Molecular Weight514.60 g/mol
Exact Mass514.28
IUPAC Name2-cyanoethyl [(3R,4S,5S,8S)-3-hydroxy-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]non-1-yn-5-yl] phosphate;triethylazanium
SMILESC#C[C@H](O)[C@H](C)[C@H](CC[C@H](C)[C@@H]1OC(=O)C=C[C@@H]1C)OP(=O)([O-])OCCC#N.CC[NH+](CC)CC
InChIInChI=1S/C19H28NO7P.C6H15N/c1-5-16(21)15(4)17(27-28(23,24)25-12-6-11-20)9-7-13(2)19-14(3)8-10-18(22)26-19;1-4-7(5-2)6-3/h1,8,10,13-17,19,21H,6-7,9,12H2,2-4H3,(H,23,24);4-6H2,1-3H3/t13-,14-,15-,16-,17-,19-;/m0./s1
InChIKeyHPVDUAIKAZVNNI-ZSRBRGKJSA-N
XLogP1.87
TPSA133.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl [(3R,4S,5S,8S)-3-hydroxy-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]non-1-yn-5-yl] phosphate;triethylazanium?
The IUPAC name of 2-cyanoethyl [(3R,4S,5S,8S)-3-hydroxy-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]non-1-yn-5-yl] phosphate;triethylazanium (CID 10929352) is 2-cyanoethyl [(3R,4S,5S,8S)-3-hydroxy-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]non-1-yn-5-yl] phosphate;triethylazanium.
What is the SMILES notation for 2-cyanoethyl [(3R,4S,5S,8S)-3-hydroxy-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]non-1-yn-5-yl] phosphate;triethylazanium?
The canonical SMILES for 2-cyanoethyl [(3R,4S,5S,8S)-3-hydroxy-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]non-1-yn-5-yl] phosphate;triethylazanium is C#C[C@H](O)[C@H](C)[C@H](CC[C@H](C)[C@@H]1OC(=O)C=C[C@@H]1C)OP(=O)([O-])OCCC#N.CC[NH+](CC)CC.
What is the InChIKey of 2-cyanoethyl [(3R,4S,5S,8S)-3-hydroxy-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]non-1-yn-5-yl] phosphate;triethylazanium?
The InChIKey is HPVDUAIKAZVNNI-ZSRBRGKJSA-N. The full InChI is InChI=1S/C19H28NO7P.C6H15N/c1-5-16(21)15(4)17(27-28(23,24)25-12-6-11-20)9-7-13(2)19-14(3)8-10-18(22)26-19;1-4-7(5-2)6-3/h1,8,10,13-17,19,21H,6-7,9,12H2,2-4H3,(H,23,24);4-6H2,1-3H3/t13-,14-,15-,16-,17-,19-;/m0./s1.
What are the key properties of 2-cyanoethyl [(3R,4S,5S,8S)-3-hydroxy-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]non-1-yn-5-yl] phosphate;triethylazanium?
2-cyanoethyl [(3R,4S,5S,8S)-3-hydroxy-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]non-1-yn-5-yl] phosphate;triethylazanium has a molecular weight of 514.60 g/mol, XLogP of 1.87, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl [(3R,4S,5S,8S)-3-hydroxy-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]non-1-yn-5-yl] phosphate;triethylazanium is sourced from PubChem (CID 10929352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).