[1-[(2R,4S,5S)-5-[2,4-dioxo-6-[(4-phenyltriazol-1-yl)methyl]-1H-pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-pentan-3-ylphosphinic acid

C27H38N5O8P — CID 118004865

About [1-[(2R,4S,5S)-5-[2,4-dioxo-6-[(4-phenyltriazol-1-yl)methyl]-1H-pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-pentan-3-ylphosphinic acid

[1-[(2R,4S,5S)-5-[2,4-dioxo-6-[(4-phenyltriazol-1-yl)methyl]-1H-pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-pentan-3-ylphosphinic acid (PubChem CID 118004865) has the molecular formula C27H38N5O8P and a molecular weight of 591.60 g/mol. Its IUPAC name is [1-[(2R,4S,5S)-5-[2,4-dioxo-6-[(4-phenyltriazol-1-yl)methyl]-1H-pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-pentan-3-ylphosphinic acid.

Molecular Properties

• Compound Name: [1-[(2R,4S,5S)-5-[2,4-dioxo-6-[(4-phenyltriazol-1-yl)methyl]-1H-pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-pentan-3-ylphosphinic acid
• PubChem CID: 118004865
• Molecular Formula: C27H38N5O8P
• Molecular Weight: 591.60 g/mol
• Exact Mass: 591.25
• IUPAC Name: [1-[(2R,4S,5S)-5-[2,4-dioxo-6-[(4-phenyltriazol-1-yl)methyl]-1H-pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-pentan-3-ylphosphinic acid
• SMILES: CCC(CC)P(=O)(O)OC(C)(CC)C[C@H]1O[C@@H](c2c(Cn3cc(-c4ccccc4)nn3)[nH]c(=O)[nH]c2=O)[C@@H](O)C1O
• InChI: InChI=1S/C27H38N5O8P/c1-5-17(6-2)41(37,38)40-27(4,7-3)13-20-22(33)23(34)24(39-20)21-19(28-26(36)29-25(21)35)15-32-14-18(30-31-32)16-11-9-8-10-12-16/h8-12,14,17,20,22-24,33-34H,5-7,13,15H2,1-4H3,(H,37,38)(H2,28,29,35,36)/t20-,22?,23+,24+,27?/m1/s1
• InChIKey: QXMJTSLJVHYZTO-CDDFQIQXSA-N
• XLogP: 2.48
• TPSA: 192.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.60
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,4S,5S)-5-[2,4-dioxo-6-[(4-phenyltriazol-1-yl)methyl]-1H-pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-pentan-3-ylphosphinic acid?

The IUPAC name of [1-[(2R,4S,5S)-5-[2,4-dioxo-6-[(4-phenyltriazol-1-yl)methyl]-1H-pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-pentan-3-ylphosphinic acid (CID 118004865) is [1-[(2R,4S,5S)-5-[2,4-dioxo-6-[(4-phenyltriazol-1-yl)methyl]-1H-pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-pentan-3-ylphosphinic acid.

What is the SMILES notation for [1-[(2R,4S,5S)-5-[2,4-dioxo-6-[(4-phenyltriazol-1-yl)methyl]-1H-pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-pentan-3-ylphosphinic acid?

The canonical SMILES for [1-[(2R,4S,5S)-5-[2,4-dioxo-6-[(4-phenyltriazol-1-yl)methyl]-1H-pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-pentan-3-ylphosphinic acid is CCC(CC)P(=O)(O)OC(C)(CC)C[C@H]1O[C@@H](c2c(Cn3cc(-c4ccccc4)nn3)[nH]c(=O)[nH]c2=O)[C@@H](O)C1O.

What is the InChIKey of [1-[(2R,4S,5S)-5-[2,4-dioxo-6-[(4-phenyltriazol-1-yl)methyl]-1H-pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-pentan-3-ylphosphinic acid?

The InChIKey is QXMJTSLJVHYZTO-CDDFQIQXSA-N. The full InChI is InChI=1S/C27H38N5O8P/c1-5-17(6-2)41(37,38)40-27(4,7-3)13-20-22(33)23(34)24(39-20)21-19(28-26(36)29-25(21)35)15-32-14-18(30-31-32)16-11-9-8-10-12-16/h8-12,14,17,20,22-24,33-34H,5-7,13,15H2,1-4H3,(H,37,38)(H2,28,29,35,36)/t20-,22?,23+,24+,27?/m1/s1.

What are the key properties of [1-[(2R,4S,5S)-5-[2,4-dioxo-6-[(4-phenyltriazol-1-yl)methyl]-1H-pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-pentan-3-ylphosphinic acid?

[1-[(2R,4S,5S)-5-[2,4-dioxo-6-[(4-phenyltriazol-1-yl)methyl]-1H-pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-pentan-3-ylphosphinic acid has a molecular weight of 591.60 g/mol, XLogP of 2.48, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2R,4S,5S)-5-[2,4-dioxo-6-[(4-phenyltriazol-1-yl)methyl]-1H-pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-pentan-3-ylphosphinic acid is sourced from PubChem (CID 118004865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).