1-[(2R,5S)-3,4-dihydroxy-5-[1-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]propan-2-yloxy-(1-hydroxyethyl)phosphinic acid

C17H26N5O9P — CID 163427621

About 1-[(2R,5S)-3,4-dihydroxy-5-[1-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]propan-2-yloxy-(1-hydroxyethyl)phosphinic acid

1-[(2R,5S)-3,4-dihydroxy-5-[1-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]propan-2-yloxy-(1-hydroxyethyl)phosphinic acid (PubChem CID 163427621) has the molecular formula C17H26N5O9P and a molecular weight of 475.40 g/mol. Its IUPAC name is 1-[(2R,5S)-3,4-dihydroxy-5-[1-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]propan-2-yloxy-(1-hydroxyethyl)phosphinic acid.

Molecular Properties

• Compound Name: 1-[(2R,5S)-3,4-dihydroxy-5-[1-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]propan-2-yloxy-(1-hydroxyethyl)phosphinic acid
• PubChem CID: 163427621
• Molecular Formula: C17H26N5O9P
• Molecular Weight: 475.40 g/mol
• Exact Mass: 475.15
• IUPAC Name: 1-[(2R,5S)-3,4-dihydroxy-5-[1-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]propan-2-yloxy-(1-hydroxyethyl)phosphinic acid
• SMILES: Cc1cn(Cn2cc([C@@H]3O[C@H](CC(C)OP(=O)(O)C(C)O)C(O)C3O)c(=O)[nH]c2=O)nn1
• InChI: InChI=1S/C17H26N5O9P/c1-8-5-22(20-19-8)7-21-6-11(16(26)18-17(21)27)15-14(25)13(24)12(30-15)4-9(2)31-32(28,29)10(3)23/h5-6,9-10,12-15,23-25H,4,7H2,1-3H3,(H,28,29)(H,18,26,27)/t9?,10?,12-,13?,14?,15+/m1/s1
• InChIKey: ANWONYGMELRMAX-JVPJPIABSA-N
• XLogP: -1.58
• TPSA: 202.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.40
LogP ≤ 5	-1.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-3,4-dihydroxy-5-[1-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]propan-2-yloxy-(1-hydroxyethyl)phosphinic acid?

The IUPAC name of 1-[(2R,5S)-3,4-dihydroxy-5-[1-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]propan-2-yloxy-(1-hydroxyethyl)phosphinic acid (CID 163427621) is 1-[(2R,5S)-3,4-dihydroxy-5-[1-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]propan-2-yloxy-(1-hydroxyethyl)phosphinic acid.

What is the SMILES notation for 1-[(2R,5S)-3,4-dihydroxy-5-[1-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]propan-2-yloxy-(1-hydroxyethyl)phosphinic acid?

The canonical SMILES for 1-[(2R,5S)-3,4-dihydroxy-5-[1-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]propan-2-yloxy-(1-hydroxyethyl)phosphinic acid is Cc1cn(Cn2cc([C@@H]3O[C@H](CC(C)OP(=O)(O)C(C)O)C(O)C3O)c(=O)[nH]c2=O)nn1.

What is the InChIKey of 1-[(2R,5S)-3,4-dihydroxy-5-[1-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]propan-2-yloxy-(1-hydroxyethyl)phosphinic acid?

The InChIKey is ANWONYGMELRMAX-JVPJPIABSA-N. The full InChI is InChI=1S/C17H26N5O9P/c1-8-5-22(20-19-8)7-21-6-11(16(26)18-17(21)27)15-14(25)13(24)12(30-15)4-9(2)31-32(28,29)10(3)23/h5-6,9-10,12-15,23-25H,4,7H2,1-3H3,(H,28,29)(H,18,26,27)/t9?,10?,12-,13?,14?,15+/m1/s1.

What are the key properties of 1-[(2R,5S)-3,4-dihydroxy-5-[1-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]propan-2-yloxy-(1-hydroxyethyl)phosphinic acid?

1-[(2R,5S)-3,4-dihydroxy-5-[1-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]propan-2-yloxy-(1-hydroxyethyl)phosphinic acid has a molecular weight of 475.40 g/mol, XLogP of -1.58, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-3,4-dihydroxy-5-[1-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]propan-2-yloxy-(1-hydroxyethyl)phosphinic acid is sourced from PubChem (CID 163427621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).