propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate

C24H34N3O9PS — CID 123820995

About propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate

propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate (PubChem CID 123820995) has the molecular formula C24H34N3O9PS and a molecular weight of 571.59 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate
• PubChem CID: 123820995
• Molecular Formula: C24H34N3O9PS
• Molecular Weight: 571.59 g/mol
• Exact Mass: 571.18
• IUPAC Name: propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate
• SMILES: CC(C)OC(=O)C(NP(=S)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O)Oc1ccccc1)C(C)C
• InChI: InChI=1S/C24H34N3O9PS/c1-14(2)19(21(30)34-15(3)4)26-37(38,36-16-9-7-6-8-10-16)33-13-17-20(29)24(5,32)22(35-17)27-12-11-18(28)25-23(27)31/h6-12,14-15,17,19-20,22,29,32H,13H2,1-5H3,(H,26,38)(H,25,28,31)
• InChIKey: WZFVIGFOUSEJCH-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 161.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.59
LogP ≤ 5	1.43
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 propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate?

The IUPAC name of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate (CID 123820995) is propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate.

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

The canonical SMILES for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate is CC(C)OC(=O)C(NP(=S)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O)Oc1ccccc1)C(C)C.

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

The InChIKey is WZFVIGFOUSEJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N3O9PS/c1-14(2)19(21(30)34-15(3)4)26-37(38,36-16-9-7-6-8-10-16)33-13-17-20(29)24(5,32)22(35-17)27-12-11-18(28)25-23(27)31/h6-12,14-15,17,19-20,22,29,32H,13H2,1-5H3,(H,26,38)(H,25,28,31).

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

propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate has a molecular weight of 571.59 g/mol, XLogP of 1.43, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate is sourced from PubChem (CID 123820995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).