[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-(1-azidoethyl)benzoyl]oxyoxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] phosphate

C18H22N6O14P3- — CID 170936903

About [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-(1-azidoethyl)benzoyl]oxyoxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] phosphate

[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-(1-azidoethyl)benzoyl]oxyoxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] phosphate (PubChem CID 170936903) has the molecular formula C18H22N6O14P3- and a molecular weight of 639.32 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-(1-azidoethyl)benzoyl]oxyoxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] phosphate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-(1-azidoethyl)benzoyl]oxyoxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] phosphate
• PubChem CID: 170936903
• Molecular Formula: C18H22N6O14P3-
• Molecular Weight: 639.32 g/mol
• Exact Mass: 639.04
• IUPAC Name: [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-(1-azidoethyl)benzoyl]oxyoxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] phosphate
• SMILES: CC(N=[N+]=[N-])c1ccccc1C(=O)O[C@@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)([O-])OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C18H23N6O14P3/c1-10(22-23-20)11-4-2-3-5-12(11)17(25)36-13-8-16(24-7-6-15(19)21-18(24)26)35-14(13)9-34-40(30,31)38-41(32,33)37-39(27,28)29/h2-7,10,13-14,16H,8-9H2,1H3,(H,30,31)(H,32,33)(H2,19,21,26)(H2,27,28,29)/p-1/t10?,13-,14-,16-/m1/s1
• InChIKey: FGCHFZXDHPDYAV-GLUFUESFSA-M
• XLogP: 1.42
• TPSA: 307.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.32
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-(1-azidoethyl)benzoyl]oxyoxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] phosphate?

The IUPAC name of [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-(1-azidoethyl)benzoyl]oxyoxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] phosphate (CID 170936903) is [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-(1-azidoethyl)benzoyl]oxyoxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] phosphate.

What is the SMILES notation for [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-(1-azidoethyl)benzoyl]oxyoxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] phosphate?

The canonical SMILES for [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-(1-azidoethyl)benzoyl]oxyoxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] phosphate is CC(N=[N+]=[N-])c1ccccc1C(=O)O[C@@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)([O-])OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-(1-azidoethyl)benzoyl]oxyoxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] phosphate?

The InChIKey is FGCHFZXDHPDYAV-GLUFUESFSA-M. The full InChI is InChI=1S/C18H23N6O14P3/c1-10(22-23-20)11-4-2-3-5-12(11)17(25)36-13-8-16(24-7-6-15(19)21-18(24)26)35-14(13)9-34-40(30,31)38-41(32,33)37-39(27,28)29/h2-7,10,13-14,16H,8-9H2,1H3,(H,30,31)(H,32,33)(H2,19,21,26)(H2,27,28,29)/p-1/t10?,13-,14-,16-/m1/s1.

What are the key properties of [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-(1-azidoethyl)benzoyl]oxyoxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] phosphate?

[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-(1-azidoethyl)benzoyl]oxyoxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] phosphate has a molecular weight of 639.32 g/mol, XLogP of 1.42, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-(1-azidoethyl)benzoyl]oxyoxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] phosphate is sourced from PubChem (CID 170936903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).