propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate

C25H31N2O10P — CID 149330766

About propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate

propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 149330766) has the molecular formula C25H31N2O10P and a molecular weight of 550.50 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
• PubChem CID: 149330766
• Molecular Formula: C25H31N2O10P
• Molecular Weight: 550.50 g/mol
• Exact Mass: 550.17
• IUPAC Name: propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
• SMILES: CC#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(C[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C25H31N2O10P/c1-5-12-25(32)21(29)19(36-23(25)27-13-11-20(28)26-24(27)31)14-34-38(33,37-18-9-7-6-8-10-18)15-17(4)22(30)35-16(2)3/h6-11,13,16-17,19,21,23,29,32H,14-15H2,1-4H3,(H,26,28,31)/t17-,19-,21-,23-,25-,38?/m1/s1
• InChIKey: YCGKZSLQHBJDJN-NOAPWGDLSA-N
• XLogP: 1.43
• TPSA: 166.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.50
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	3
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 (2S)-3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The IUPAC name of propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (CID 149330766) is propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

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

The canonical SMILES for propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is CC#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(C[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O.

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

The InChIKey is YCGKZSLQHBJDJN-NOAPWGDLSA-N. The full InChI is InChI=1S/C25H31N2O10P/c1-5-12-25(32)21(29)19(36-23(25)27-13-11-20(28)26-24(27)31)14-34-38(33,37-18-9-7-6-8-10-18)15-17(4)22(30)35-16(2)3/h6-11,13,16-17,19,21,23,29,32H,14-15H2,1-4H3,(H,26,28,31)/t17-,19-,21-,23-,25-,38?/m1/s1.

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

propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 550.50 g/mol, XLogP of 1.43, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 149330766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).