[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)-2-propyloxolan-3-yl] methyl hydrogen phosphate

C16H28N3O8P — CID 122524984

About [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)-2-propyloxolan-3-yl] methyl hydrogen phosphate

[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)-2-propyloxolan-3-yl] methyl hydrogen phosphate (PubChem CID 122524984) has the molecular formula C16H28N3O8P and a molecular weight of 421.39 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)-2-propyloxolan-3-yl] methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)-2-propyloxolan-3-yl] methyl hydrogen phosphate
• PubChem CID: 122524984
• Molecular Formula: C16H28N3O8P
• Molecular Weight: 421.39 g/mol
• Exact Mass: 421.16
• IUPAC Name: [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)-2-propyloxolan-3-yl] methyl hydrogen phosphate
• SMILES: CCC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)[C@@H](OCCOC)C1OP(=O)(O)OC
• InChI: InChI=1S/C16H28N3O8P/c1-5-6-11-12(27-28(21,22)24-4)13(25-8-7-23-3)15(26-11)19-9-10(2)14(17)18-16(19)20/h9,11-13,15H,5-8H2,1-4H3,(H,21,22)(H2,17,18,20)/t11-,12?,13+,15-/m1/s1
• InChIKey: IHBXIRLFLUFRGQ-HCHQLJBOSA-N
• XLogP: 1.00
• TPSA: 144.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.39
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)-2-propyloxolan-3-yl] methyl hydrogen phosphate?

The IUPAC name of [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)-2-propyloxolan-3-yl] methyl hydrogen phosphate (CID 122524984) is [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)-2-propyloxolan-3-yl] methyl hydrogen phosphate.

What is the SMILES notation for [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)-2-propyloxolan-3-yl] methyl hydrogen phosphate?

The canonical SMILES for [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)-2-propyloxolan-3-yl] methyl hydrogen phosphate is CCC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)[C@@H](OCCOC)C1OP(=O)(O)OC.

What is the InChIKey of [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)-2-propyloxolan-3-yl] methyl hydrogen phosphate?

The InChIKey is IHBXIRLFLUFRGQ-HCHQLJBOSA-N. The full InChI is InChI=1S/C16H28N3O8P/c1-5-6-11-12(27-28(21,22)24-4)13(25-8-7-23-3)15(26-11)19-9-10(2)14(17)18-16(19)20/h9,11-13,15H,5-8H2,1-4H3,(H,21,22)(H2,17,18,20)/t11-,12?,13+,15-/m1/s1.

What are the key properties of [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)-2-propyloxolan-3-yl] methyl hydrogen phosphate?

[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)-2-propyloxolan-3-yl] methyl hydrogen phosphate has a molecular weight of 421.39 g/mol, XLogP of 1.00, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)-2-propyloxolan-3-yl] methyl hydrogen phosphate is sourced from PubChem (CID 122524984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).