[5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate

C26H36N4O6S — CID 22006316

About [5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate

[5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate (PubChem CID 22006316) has the molecular formula C26H36N4O6S and a molecular weight of 532.66 g/mol. Its IUPAC name is [5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate.

Molecular Properties

• Compound Name: [5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
• PubChem CID: 22006316
• Molecular Formula: C26H36N4O6S
• Molecular Weight: 532.66 g/mol
• Exact Mass: 532.24
• IUPAC Name: [5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
• SMILES: CC(C)(C)OC(=O)N(CCCCCC(=O)OCC1OC(n2ccc(N)nc2=O)CS1)Cc1ccccc1
• InChI: InChI=1S/C26H36N4O6S/c1-26(2,3)36-25(33)29(16-19-10-6-4-7-11-19)14-9-5-8-12-22(31)34-17-23-35-21(18-37-23)30-15-13-20(27)28-24(30)32/h4,6-7,10-11,13,15,21,23H,5,8-9,12,14,16-18H2,1-3H3,(H2,27,28,32)
• InChIKey: CMEXLTZIYXMRMW-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 125.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.66
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?

The IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate (CID 22006316) is [5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate.

What is the SMILES notation for [5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?

The canonical SMILES for [5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate is CC(C)(C)OC(=O)N(CCCCCC(=O)OCC1OC(n2ccc(N)nc2=O)CS1)Cc1ccccc1.

What is the InChIKey of [5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?

The InChIKey is CMEXLTZIYXMRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O6S/c1-26(2,3)36-25(33)29(16-19-10-6-4-7-11-19)14-9-5-8-12-22(31)34-17-23-35-21(18-37-23)30-15-13-20(27)28-24(30)32/h4,6-7,10-11,13,15,21,23H,5,8-9,12,14,16-18H2,1-3H3,(H2,27,28,32).

What are the key properties of [5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?

[5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate has a molecular weight of 532.66 g/mol, XLogP of 3.95, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate is sourced from PubChem (CID 22006316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).