[1-[(2R,4S,5R)-3,4-dihydroxy-5-[5-(1-methyltriazol-4-yl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid

C20H32N5O9P — CID 122544737

About [1-[(2R,4S,5R)-3,4-dihydroxy-5-[5-(1-methyltriazol-4-yl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid

[1-[(2R,4S,5R)-3,4-dihydroxy-5-[5-(1-methyltriazol-4-yl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid (PubChem CID 122544737) has the molecular formula C20H32N5O9P and a molecular weight of 517.48 g/mol. Its IUPAC name is [1-[(2R,4S,5R)-3,4-dihydroxy-5-[5-(1-methyltriazol-4-yl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid.

Molecular Properties

• Compound Name: [1-[(2R,4S,5R)-3,4-dihydroxy-5-[5-(1-methyltriazol-4-yl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
• PubChem CID: 122544737
• Molecular Formula: C20H32N5O9P
• Molecular Weight: 517.48 g/mol
• Exact Mass: 517.19
• IUPAC Name: [1-[(2R,4S,5R)-3,4-dihydroxy-5-[5-(1-methyltriazol-4-yl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
• SMILES: CCC(C)(C[C@H]1O[C@@H](n2cc(-c3cn(C)nn3)c(=O)[nH]c2=O)[C@@H](O)C1O)OP(=O)(O)C(C)(O)CC
• InChI: InChI=1S/C20H32N5O9P/c1-6-19(3,34-35(31,32)20(4,30)7-2)8-13-14(26)15(27)17(33-13)25-9-11(16(28)21-18(25)29)12-10-24(5)23-22-12/h9-10,13-15,17,26-27,30H,6-8H2,1-5H3,(H,31,32)(H,21,28,29)/t13-,14?,15+,17-,19?,20?/m1/s1
• InChIKey: URHSGAFUMNZQAJ-VDXNRIEXSA-N
• XLogP: -0.17
• TPSA: 202.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.48
LogP ≤ 5	-0.17
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,4S,5R)-3,4-dihydroxy-5-[5-(1-methyltriazol-4-yl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?

The IUPAC name of [1-[(2R,4S,5R)-3,4-dihydroxy-5-[5-(1-methyltriazol-4-yl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid (CID 122544737) is [1-[(2R,4S,5R)-3,4-dihydroxy-5-[5-(1-methyltriazol-4-yl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid.

What is the SMILES notation for [1-[(2R,4S,5R)-3,4-dihydroxy-5-[5-(1-methyltriazol-4-yl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?

The canonical SMILES for [1-[(2R,4S,5R)-3,4-dihydroxy-5-[5-(1-methyltriazol-4-yl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid is CCC(C)(C[C@H]1O[C@@H](n2cc(-c3cn(C)nn3)c(=O)[nH]c2=O)[C@@H](O)C1O)OP(=O)(O)C(C)(O)CC.

What is the InChIKey of [1-[(2R,4S,5R)-3,4-dihydroxy-5-[5-(1-methyltriazol-4-yl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?

The InChIKey is URHSGAFUMNZQAJ-VDXNRIEXSA-N. The full InChI is InChI=1S/C20H32N5O9P/c1-6-19(3,34-35(31,32)20(4,30)7-2)8-13-14(26)15(27)17(33-13)25-9-11(16(28)21-18(25)29)12-10-24(5)23-22-12/h9-10,13-15,17,26-27,30H,6-8H2,1-5H3,(H,31,32)(H,21,28,29)/t13-,14?,15+,17-,19?,20?/m1/s1.

What are the key properties of [1-[(2R,4S,5R)-3,4-dihydroxy-5-[5-(1-methyltriazol-4-yl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?

[1-[(2R,4S,5R)-3,4-dihydroxy-5-[5-(1-methyltriazol-4-yl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid has a molecular weight of 517.48 g/mol, XLogP of -0.17, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2R,4S,5R)-3,4-dihydroxy-5-[5-(1-methyltriazol-4-yl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid is sourced from PubChem (CID 122544737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).