[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid

C23H27N3O11P2 — CID 25233145

About [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid (PubChem CID 25233145) has the molecular formula C23H27N3O11P2 and a molecular weight of 583.43 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid
• PubChem CID: 25233145
• Molecular Formula: C23H27N3O11P2
• Molecular Weight: 583.43 g/mol
• Exact Mass: 583.11
• IUPAC Name: [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid
• SMILES: CCC(=O)Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)Cc3cccc4ccccc34)[C@@H](O)[C@H]2O)c(=O)n1
• InChI: InChI=1S/C23H27N3O11P2/c1-2-19(27)24-18-10-11-26(23(30)25-18)22-21(29)20(28)17(36-22)12-35-39(33,34)37-38(31,32)13-15-8-5-7-14-6-3-4-9-16(14)15/h3-11,17,20-22,28-29H,2,12-13H2,1H3,(H,31,32)(H,33,34)(H,24,25,27,30)/t17-,20-,21-,22-/m1/s1
• InChIKey: SUOYZDNJJIVJHA-BRKWEVRTSA-N
• XLogP: 1.88
• TPSA: 206.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.43
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	5
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 [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid?

The IUPAC name of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid (CID 25233145) is [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid.

What is the SMILES notation for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid?

The canonical SMILES for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid is CCC(=O)Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)Cc3cccc4ccccc34)[C@@H](O)[C@H]2O)c(=O)n1.

What is the InChIKey of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid?

The InChIKey is SUOYZDNJJIVJHA-BRKWEVRTSA-N. The full InChI is InChI=1S/C23H27N3O11P2/c1-2-19(27)24-18-10-11-26(23(30)25-18)22-21(29)20(28)17(36-22)12-35-39(33,34)37-38(31,32)13-15-8-5-7-14-6-3-4-9-16(14)15/h3-11,17,20-22,28-29H,2,12-13H2,1H3,(H,31,32)(H,33,34)(H,24,25,27,30)/t17-,20-,21-,22-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid?

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid has a molecular weight of 583.43 g/mol, XLogP of 1.88, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid is sourced from PubChem (CID 25233145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).