[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] 4-formamido-3-methyl-2-[(2-methylpropan-2-yl)oxy]butanoate

C20H32N4O8 — CID 87694566

About [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] 4-formamido-3-methyl-2-[(2-methylpropan-2-yl)oxy]butanoate

[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] 4-formamido-3-methyl-2-[(2-methylpropan-2-yl)oxy]butanoate (PubChem CID 87694566) has the molecular formula C20H32N4O8 and a molecular weight of 456.50 g/mol. Its IUPAC name is [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] 4-formamido-3-methyl-2-[(2-methylpropan-2-yl)oxy]butanoate.

Molecular Properties

• Compound Name: [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] 4-formamido-3-methyl-2-[(2-methylpropan-2-yl)oxy]butanoate
• PubChem CID: 87694566
• Molecular Formula: C20H32N4O8
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.22
• IUPAC Name: [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] 4-formamido-3-methyl-2-[(2-methylpropan-2-yl)oxy]butanoate
• SMILES: CC(CNC=O)C(OC(C)(C)C)C(=O)OC1C(CO)OC(n2ccc(N)nc2=O)C1(C)O
• InChI: InChI=1S/C20H32N4O8/c1-11(8-22-10-26)14(32-19(2,3)4)16(27)31-15-12(9-25)30-17(20(15,5)29)24-7-6-13(21)23-18(24)28/h6-7,10-12,14-15,17,25,29H,8-9H2,1-5H3,(H,22,26)(H2,21,23,28)
• InChIKey: SDWWTCHGYXLSKM-UHFFFAOYSA-N
• XLogP: -1.06
• TPSA: 175.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.50
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] 4-formamido-3-methyl-2-[(2-methylpropan-2-yl)oxy]butanoate?

The IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] 4-formamido-3-methyl-2-[(2-methylpropan-2-yl)oxy]butanoate (CID 87694566) is [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] 4-formamido-3-methyl-2-[(2-methylpropan-2-yl)oxy]butanoate.

What is the SMILES notation for [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] 4-formamido-3-methyl-2-[(2-methylpropan-2-yl)oxy]butanoate?

The canonical SMILES for [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] 4-formamido-3-methyl-2-[(2-methylpropan-2-yl)oxy]butanoate is CC(CNC=O)C(OC(C)(C)C)C(=O)OC1C(CO)OC(n2ccc(N)nc2=O)C1(C)O.

What is the InChIKey of [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] 4-formamido-3-methyl-2-[(2-methylpropan-2-yl)oxy]butanoate?

The InChIKey is SDWWTCHGYXLSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O8/c1-11(8-22-10-26)14(32-19(2,3)4)16(27)31-15-12(9-25)30-17(20(15,5)29)24-7-6-13(21)23-18(24)28/h6-7,10-12,14-15,17,25,29H,8-9H2,1-5H3,(H,22,26)(H2,21,23,28).

What are the key properties of [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] 4-formamido-3-methyl-2-[(2-methylpropan-2-yl)oxy]butanoate?

[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] 4-formamido-3-methyl-2-[(2-methylpropan-2-yl)oxy]butanoate has a molecular weight of 456.50 g/mol, XLogP of -1.06, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] 4-formamido-3-methyl-2-[(2-methylpropan-2-yl)oxy]butanoate is sourced from PubChem (CID 87694566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).