[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-[(1-oxo-1-phenylmethoxypropan-2-yl)-phenoxyamino]phosphanium

C27H27N3O10P+ — CID 87644108

About [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-[(1-oxo-1-phenylmethoxypropan-2-yl)-phenoxyamino]phosphanium

[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-[(1-oxo-1-phenylmethoxypropan-2-yl)-phenoxyamino]phosphanium (PubChem CID 87644108) has the molecular formula C27H27N3O10P+ and a molecular weight of 584.50 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-[(1-oxo-1-phenylmethoxypropan-2-yl)-phenoxyamino]phosphanium.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-[(1-oxo-1-phenylmethoxypropan-2-yl)-phenoxyamino]phosphanium
• PubChem CID: 87644108
• Molecular Formula: C27H27N3O10P+
• Molecular Weight: 584.50 g/mol
• Exact Mass: 584.14
• IUPAC Name: [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-[(1-oxo-1-phenylmethoxypropan-2-yl)-phenoxyamino]phosphanium
• SMILES: C#C[C@]1(CO[P+](=O)N(Oc2ccccc2)C(C)C(=O)OCc2ccccc2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C27H26N3O10P/c1-3-27(23(33)22(32)24(39-27)29-15-14-21(31)28-26(29)35)17-38-41(36)30(40-20-12-8-5-9-13-20)18(2)25(34)37-16-19-10-6-4-7-11-19/h1,4-15,18,22-24,32-33H,16-17H2,2H3/p+1/t18?,22-,23+,24-,27-/m1/s1
• InChIKey: JXABIHMMBMOLOD-DPXNDWLESA-O
• XLogP: 1.26
• TPSA: 169.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.50
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-[(1-oxo-1-phenylmethoxypropan-2-yl)-phenoxyamino]phosphanium?

The IUPAC name of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-[(1-oxo-1-phenylmethoxypropan-2-yl)-phenoxyamino]phosphanium (CID 87644108) is [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-[(1-oxo-1-phenylmethoxypropan-2-yl)-phenoxyamino]phosphanium.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-[(1-oxo-1-phenylmethoxypropan-2-yl)-phenoxyamino]phosphanium?

The canonical SMILES for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-[(1-oxo-1-phenylmethoxypropan-2-yl)-phenoxyamino]phosphanium is C#C[C@]1(CO[P+](=O)N(Oc2ccccc2)C(C)C(=O)OCc2ccccc2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-[(1-oxo-1-phenylmethoxypropan-2-yl)-phenoxyamino]phosphanium?

The InChIKey is JXABIHMMBMOLOD-DPXNDWLESA-O. The full InChI is InChI=1S/C27H26N3O10P/c1-3-27(23(33)22(32)24(39-27)29-15-14-21(31)28-26(29)35)17-38-41(36)30(40-20-12-8-5-9-13-20)18(2)25(34)37-16-19-10-6-4-7-11-19/h1,4-15,18,22-24,32-33H,16-17H2,2H3/p+1/t18?,22-,23+,24-,27-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-[(1-oxo-1-phenylmethoxypropan-2-yl)-phenoxyamino]phosphanium?

[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-[(1-oxo-1-phenylmethoxypropan-2-yl)-phenoxyamino]phosphanium has a molecular weight of 584.50 g/mol, XLogP of 1.26, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-[(1-oxo-1-phenylmethoxypropan-2-yl)-phenoxyamino]phosphanium is sourced from PubChem (CID 87644108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).