propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate

C26H37N2O9PS — CID 159723557

About propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate

propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate (PubChem CID 159723557) has the molecular formula C26H37N2O9PS and a molecular weight of 584.63 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate
• PubChem CID: 159723557
• Molecular Formula: C26H37N2O9PS
• Molecular Weight: 584.63 g/mol
• Exact Mass: 584.20
• IUPAC Name: propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate
• SMILES: CC(C)CC(NP(=S)(OC[C@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1)C(=O)OC(C)C
• InChI: InChI=1S/C26H37N2O9PS/c1-16(2)13-20(24(32)35-17(3)4)27-38(39,37-19-9-7-6-8-10-19)34-15-21-23(31)26(5,33)25(36-21)28-12-11-18(29)14-22(28)30/h6-12,16-17,20-21,23,25,31,33H,13-15H2,1-5H3,(H,27,39)/t20?,21-,23-,25-,26-,38?/m1/s1
• InChIKey: AYEYJGMWJOJXSG-QWMZMYJLSA-N
• XLogP: 2.41
• TPSA: 143.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.63
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate?

The IUPAC name of propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate (CID 159723557) is propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate.

What is the SMILES notation for propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate?

The canonical SMILES for propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate is CC(C)CC(NP(=S)(OC[C@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1)C(=O)OC(C)C.

What is the InChIKey of propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate?

The InChIKey is AYEYJGMWJOJXSG-QWMZMYJLSA-N. The full InChI is InChI=1S/C26H37N2O9PS/c1-16(2)13-20(24(32)35-17(3)4)27-38(39,37-19-9-7-6-8-10-19)34-15-21-23(31)26(5,33)25(36-21)28-12-11-18(29)14-22(28)30/h6-12,16-17,20-21,23,25,31,33H,13-15H2,1-5H3,(H,27,39)/t20?,21-,23-,25-,26-,38?/m1/s1.

What are the key properties of propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate?

propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate has a molecular weight of 584.63 g/mol, XLogP of 2.41, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate is sourced from PubChem (CID 159723557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).