[(5S,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-(2-methylpropyl)-2,6-dioxabicyclo[3.2.1]octan-8-yl] tert-butyl hydrogen phosphate

C19H32N3O7P — CID 174024973

About [(5S,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-(2-methylpropyl)-2,6-dioxabicyclo[3.2.1]octan-8-yl] tert-butyl hydrogen phosphate

[(5S,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-(2-methylpropyl)-2,6-dioxabicyclo[3.2.1]octan-8-yl] tert-butyl hydrogen phosphate (PubChem CID 174024973) has the molecular formula C19H32N3O7P and a molecular weight of 445.45 g/mol. Its IUPAC name is [(5S,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-(2-methylpropyl)-2,6-dioxabicyclo[3.2.1]octan-8-yl] tert-butyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(5S,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-(2-methylpropyl)-2,6-dioxabicyclo[3.2.1]octan-8-yl] tert-butyl hydrogen phosphate
• PubChem CID: 174024973
• Molecular Formula: C19H32N3O7P
• Molecular Weight: 445.45 g/mol
• Exact Mass: 445.20
• IUPAC Name: [(5S,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-(2-methylpropyl)-2,6-dioxabicyclo[3.2.1]octan-8-yl] tert-butyl hydrogen phosphate
• SMILES: Cc1cn([C@@H]2O[C@@]3(CC(C)C)CCOC2C3OP(=O)(O)OC(C)(C)C)c(=O)nc1N
• InChI: InChI=1S/C19H32N3O7P/c1-11(2)9-19-7-8-26-13(14(19)28-30(24,25)29-18(4,5)6)16(27-19)22-10-12(3)15(20)21-17(22)23/h10-11,13-14,16H,7-9H2,1-6H3,(H,24,25)(H2,20,21,23)/t13?,14?,16-,19-/m1/s1
• InChIKey: PJEVMHFZENQYDP-GFTQOHIISA-N
• XLogP: 2.54
• TPSA: 135.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.45
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-(2-methylpropyl)-2,6-dioxabicyclo[3.2.1]octan-8-yl] tert-butyl hydrogen phosphate?

The IUPAC name of [(5S,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-(2-methylpropyl)-2,6-dioxabicyclo[3.2.1]octan-8-yl] tert-butyl hydrogen phosphate (CID 174024973) is [(5S,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-(2-methylpropyl)-2,6-dioxabicyclo[3.2.1]octan-8-yl] tert-butyl hydrogen phosphate.

What is the SMILES notation for [(5S,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-(2-methylpropyl)-2,6-dioxabicyclo[3.2.1]octan-8-yl] tert-butyl hydrogen phosphate?

The canonical SMILES for [(5S,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-(2-methylpropyl)-2,6-dioxabicyclo[3.2.1]octan-8-yl] tert-butyl hydrogen phosphate is Cc1cn([C@@H]2O[C@@]3(CC(C)C)CCOC2C3OP(=O)(O)OC(C)(C)C)c(=O)nc1N.

What is the InChIKey of [(5S,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-(2-methylpropyl)-2,6-dioxabicyclo[3.2.1]octan-8-yl] tert-butyl hydrogen phosphate?

The InChIKey is PJEVMHFZENQYDP-GFTQOHIISA-N. The full InChI is InChI=1S/C19H32N3O7P/c1-11(2)9-19-7-8-26-13(14(19)28-30(24,25)29-18(4,5)6)16(27-19)22-10-12(3)15(20)21-17(22)23/h10-11,13-14,16H,7-9H2,1-6H3,(H,24,25)(H2,20,21,23)/t13?,14?,16-,19-/m1/s1.

What are the key properties of [(5S,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-(2-methylpropyl)-2,6-dioxabicyclo[3.2.1]octan-8-yl] tert-butyl hydrogen phosphate?

[(5S,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-(2-methylpropyl)-2,6-dioxabicyclo[3.2.1]octan-8-yl] tert-butyl hydrogen phosphate has a molecular weight of 445.45 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-(2-methylpropyl)-2,6-dioxabicyclo[3.2.1]octan-8-yl] tert-butyl hydrogen phosphate is sourced from PubChem (CID 174024973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).