[5-[4-amino-5-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dimethyl phosphate

C17H25N6O9P — CID 54297981

About [5-[4-amino-5-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dimethyl phosphate

[5-[4-amino-5-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dimethyl phosphate (PubChem CID 54297981) has the molecular formula C17H25N6O9P and a molecular weight of 488.39 g/mol. Its IUPAC name is [5-[4-amino-5-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dimethyl phosphate.

Molecular Properties

• Compound Name: [5-[4-amino-5-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dimethyl phosphate
• PubChem CID: 54297981
• Molecular Formula: C17H25N6O9P
• Molecular Weight: 488.39 g/mol
• Exact Mass: 488.14
• IUPAC Name: [5-[4-amino-5-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dimethyl phosphate
• SMILES: COP(=O)(OC)OCC1OC(n2cc(C(=O)NCCc3cnc[nH]3)c(N)nc2=O)C(O)C1O
• InChI: InChI=1S/C17H25N6O9P/c1-29-33(28,30-2)31-7-11-12(24)13(25)16(32-11)23-6-10(14(18)22-17(23)27)15(26)20-4-3-9-5-19-8-21-9/h5-6,8,11-13,16,24-25H,3-4,7H2,1-2H3,(H,19,21)(H,20,26)(H2,18,22,27)
• InChIKey: SCCWYWLHLKINCA-UHFFFAOYSA-N
• XLogP: -1.44
• TPSA: 213.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.39
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[4-amino-5-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dimethyl phosphate?

The IUPAC name of [5-[4-amino-5-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dimethyl phosphate (CID 54297981) is [5-[4-amino-5-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dimethyl phosphate.

What is the SMILES notation for [5-[4-amino-5-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dimethyl phosphate?

The canonical SMILES for [5-[4-amino-5-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dimethyl phosphate is COP(=O)(OC)OCC1OC(n2cc(C(=O)NCCc3cnc[nH]3)c(N)nc2=O)C(O)C1O.

What is the InChIKey of [5-[4-amino-5-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dimethyl phosphate?

The InChIKey is SCCWYWLHLKINCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N6O9P/c1-29-33(28,30-2)31-7-11-12(24)13(25)16(32-11)23-6-10(14(18)22-17(23)27)15(26)20-4-3-9-5-19-8-21-9/h5-6,8,11-13,16,24-25H,3-4,7H2,1-2H3,(H,19,21)(H,20,26)(H2,18,22,27).

What are the key properties of [5-[4-amino-5-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dimethyl phosphate?

[5-[4-amino-5-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dimethyl phosphate has a molecular weight of 488.39 g/mol, XLogP of -1.44, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-amino-5-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dimethyl phosphate is sourced from PubChem (CID 54297981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).