propan-2-yl 2-[[[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

C24H30N3O9PS — CID 118016805

About propan-2-yl 2-[[[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

propan-2-yl 2-[[[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 118016805) has the molecular formula C24H30N3O9PS and a molecular weight of 567.56 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 118016805
• Molecular Formula: C24H30N3O9PS
• Molecular Weight: 567.56 g/mol
• Exact Mass: 567.14
• IUPAC Name: propan-2-yl 2-[[[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• SMILES: CC#C[C@]1(O)C(n2ccc(=O)[nH]c2=O)O[C@H](COP(=S)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@H]1O
• InChI: InChI=1S/C24H30N3O9PS/c1-5-12-24(32)20(29)18(35-22(24)27-13-11-19(28)25-23(27)31)14-33-37(38,36-17-9-7-6-8-10-17)26-16(4)21(30)34-15(2)3/h6-11,13,15-16,18,20,22,29,32H,14H2,1-4H3,(H,26,38)(H,25,28,31)/t16?,18-,20-,22?,24-,37?/m1/s1
• InChIKey: BCGLREZPIBHZRA-SJRDWKCTSA-N
• XLogP: 0.80
• TPSA: 161.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.56
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 118016805) is propan-2-yl 2-[[[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

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

The canonical SMILES for propan-2-yl 2-[[[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is CC#C[C@]1(O)C(n2ccc(=O)[nH]c2=O)O[C@H](COP(=S)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@H]1O.

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

The InChIKey is BCGLREZPIBHZRA-SJRDWKCTSA-N. The full InChI is InChI=1S/C24H30N3O9PS/c1-5-12-24(32)20(29)18(35-22(24)27-13-11-19(28)25-23(27)31)14-33-37(38,36-17-9-7-6-8-10-17)26-16(4)21(30)34-15(2)3/h6-11,13,15-16,18,20,22,29,32H,14H2,1-4H3,(H,26,38)(H,25,28,31)/t16?,18-,20-,22?,24-,37?/m1/s1.

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

propan-2-yl 2-[[[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 567.56 g/mol, XLogP of 0.80, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 118016805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).