3-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-prop-2-enyl-3H-pyridine-2,6-dione

C17H26NO5P — CID 118593859

IUPAC3-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-prop-2-enyl-3H-pyridine-2,6-dione
SMILESC=CCC1=CC([C@@H]2O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]2O)C(=O)NC1=O
InChIInChI=1S/C17H26NO5P/c1-5-6-10-9-11(17(22)18-16(10)21)15-14(20)13(19)12(23-15)7-8-24(2,3)4/h5,9,11-15,19-20H,1-2,6-8H2,3-4H3,(H,18,21,22)/t11?,12-,13-,14-,15+/m1/s1
InChIKeyBFEXUDKVHZLQRA-CVFKAICRSA-N
MW355.37 g/mol
LogP0.35
Rot. Bonds6

About 3-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-prop-2-enyl-3H-pyridine-2,6-dione

3-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-prop-2-enyl-3H-pyridine-2,6-dione (PubChem CID 118593859) has the molecular formula C17H26NO5P and a molecular weight of 355.37 g/mol. Its IUPAC name is 3-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-prop-2-enyl-3H-pyridine-2,6-dione.

Molecular Properties

Compound Name3-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-prop-2-enyl-3H-pyridine-2,6-dione
PubChem CID118593859
Molecular FormulaC17H26NO5P
Molecular Weight355.37 g/mol
Exact Mass355.15
IUPAC Name3-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-prop-2-enyl-3H-pyridine-2,6-dione
SMILESC=CCC1=CC([C@@H]2O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]2O)C(=O)NC1=O
InChIInChI=1S/C17H26NO5P/c1-5-6-10-9-11(17(22)18-16(10)21)15-14(20)13(19)12(23-15)7-8-24(2,3)4/h5,9,11-15,19-20H,1-2,6-8H2,3-4H3,(H,18,21,22)/t11?,12-,13-,14-,15+/m1/s1
InChIKeyBFEXUDKVHZLQRA-CVFKAICRSA-N
XLogP0.35
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-prop-2-enyl-3H-pyridine-2,6-dione?
The IUPAC name of 3-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-prop-2-enyl-3H-pyridine-2,6-dione (CID 118593859) is 3-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-prop-2-enyl-3H-pyridine-2,6-dione.
What is the SMILES notation for 3-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-prop-2-enyl-3H-pyridine-2,6-dione?
The canonical SMILES for 3-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-prop-2-enyl-3H-pyridine-2,6-dione is C=CCC1=CC([C@@H]2O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]2O)C(=O)NC1=O.
What is the InChIKey of 3-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-prop-2-enyl-3H-pyridine-2,6-dione?
The InChIKey is BFEXUDKVHZLQRA-CVFKAICRSA-N. The full InChI is InChI=1S/C17H26NO5P/c1-5-6-10-9-11(17(22)18-16(10)21)15-14(20)13(19)12(23-15)7-8-24(2,3)4/h5,9,11-15,19-20H,1-2,6-8H2,3-4H3,(H,18,21,22)/t11?,12-,13-,14-,15+/m1/s1.
What are the key properties of 3-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-prop-2-enyl-3H-pyridine-2,6-dione?
3-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-prop-2-enyl-3H-pyridine-2,6-dione has a molecular weight of 355.37 g/mol, XLogP of 0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-prop-2-enyl-3H-pyridine-2,6-dione is sourced from PubChem (CID 118593859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).