methyl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate

C24H28N3O9PS — CID 56949229

About methyl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate

methyl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate (PubChem CID 56949229) has the molecular formula C24H28N3O9PS and a molecular weight of 565.54 g/mol. Its IUPAC name is methyl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
• PubChem CID: 56949229
• Molecular Formula: C24H28N3O9PS
• Molecular Weight: 565.54 g/mol
• Exact Mass: 565.13
• IUPAC Name: methyl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
• SMILES: COC(=O)C(C)NP(=S)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc12
• InChI: InChI=1S/C24H28N3O9PS/c1-14(21(30)33-3)26-37(38,36-17-10-6-8-15-7-4-5-9-16(15)17)34-13-18-20(29)24(2,32)22(35-18)27-12-11-19(28)25-23(27)31/h4-12,14,18,20,22,29,32H,13H2,1-3H3,(H,26,38)(H,25,28,31)/t14?,18-,20-,22-,24-,37?/m1/s1
• InChIKey: RYFIMAQYUHJBBN-SMGDBNIFSA-N
• XLogP: 1.17
• TPSA: 161.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.54
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

The IUPAC name of methyl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate (CID 56949229) is methyl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate.

What is the SMILES notation for methyl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

The canonical SMILES for methyl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate is COC(=O)C(C)NP(=S)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc12.

What is the InChIKey of methyl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

The InChIKey is RYFIMAQYUHJBBN-SMGDBNIFSA-N. The full InChI is InChI=1S/C24H28N3O9PS/c1-14(21(30)33-3)26-37(38,36-17-10-6-8-15-7-4-5-9-16(15)17)34-13-18-20(29)24(2,32)22(35-18)27-12-11-19(28)25-23(27)31/h4-12,14,18,20,22,29,32H,13H2,1-3H3,(H,26,38)(H,25,28,31)/t14?,18-,20-,22-,24-,37?/m1/s1.

What are the key properties of methyl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

methyl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate has a molecular weight of 565.54 g/mol, XLogP of 1.17, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 56949229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).