(3S)-3-[(3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-(2-oxopropyl)-3H-pyridine-2,6-dione

C18H28NO6P — CID 159047367

About (3S)-3-[(3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-(2-oxopropyl)-3H-pyridine-2,6-dione

(3S)-3-[(3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-(2-oxopropyl)-3H-pyridine-2,6-dione (PubChem CID 159047367) has the molecular formula C18H28NO6P and a molecular weight of 385.40 g/mol. Its IUPAC name is (3S)-3-[(3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-(2-oxopropyl)-3H-pyridine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[(3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-(2-oxopropyl)-3H-pyridine-2,6-dione
• PubChem CID: 159047367
• Molecular Formula: C18H28NO6P
• Molecular Weight: 385.40 g/mol
• Exact Mass: 385.17
• IUPAC Name: (3S)-3-[(3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-(2-oxopropyl)-3H-pyridine-2,6-dione
• SMILES: C=P(C)(C)CC[C@H]1OC([C@@H]2C=C(CC(C)=O)C(=O)NC2=O)[C@H](OC)[C@@H]1O
• InChI: InChI=1S/C18H28NO6P/c1-10(20)8-11-9-12(18(23)19-17(11)22)15-16(24-2)14(21)13(25-15)6-7-26(3,4)5/h9,12-16,21H,3,6-8H2,1-2,4-5H3,(H,19,22,23)/t12-,13+,14+,15?,16+/m0/s1
• InChIKey: CTYMYXXOTCVAAS-QCFNQLOMSA-N
• XLogP: 0.41
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.40
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-(2-oxopropyl)-3H-pyridine-2,6-dione?

The IUPAC name of (3S)-3-[(3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-(2-oxopropyl)-3H-pyridine-2,6-dione (CID 159047367) is (3S)-3-[(3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-(2-oxopropyl)-3H-pyridine-2,6-dione.

What is the SMILES notation for (3S)-3-[(3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-(2-oxopropyl)-3H-pyridine-2,6-dione?

The canonical SMILES for (3S)-3-[(3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-(2-oxopropyl)-3H-pyridine-2,6-dione is C=P(C)(C)CC[C@H]1OC([C@@H]2C=C(CC(C)=O)C(=O)NC2=O)[C@H](OC)[C@@H]1O.

What is the InChIKey of (3S)-3-[(3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-(2-oxopropyl)-3H-pyridine-2,6-dione?

The InChIKey is CTYMYXXOTCVAAS-QCFNQLOMSA-N. The full InChI is InChI=1S/C18H28NO6P/c1-10(20)8-11-9-12(18(23)19-17(11)22)15-16(24-2)14(21)13(25-15)6-7-26(3,4)5/h9,12-16,21H,3,6-8H2,1-2,4-5H3,(H,19,22,23)/t12-,13+,14+,15?,16+/m0/s1.

What are the key properties of (3S)-3-[(3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-(2-oxopropyl)-3H-pyridine-2,6-dione?

(3S)-3-[(3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-(2-oxopropyl)-3H-pyridine-2,6-dione has a molecular weight of 385.40 g/mol, XLogP of 0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-(2-oxopropyl)-3H-pyridine-2,6-dione is sourced from PubChem (CID 159047367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).