[(2R,3S,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-azidooxolan-2-yl]methyl acetate

C15H18N6O8 — CID 58602398

About [(2R,3S,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-azidooxolan-2-yl]methyl acetate

[(2R,3S,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-azidooxolan-2-yl]methyl acetate (PubChem CID 58602398) has the molecular formula C15H18N6O8 and a molecular weight of 410.34 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-azidooxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-azidooxolan-2-yl]methyl acetate
• PubChem CID: 58602398
• Molecular Formula: C15H18N6O8
• Molecular Weight: 410.34 g/mol
• Exact Mass: 410.12
• IUPAC Name: [(2R,3S,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-azidooxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C15H18N6O8/c1-7(22)26-6-15(19-20-17)12(28-9(3)24)11(27-8(2)23)13(29-15)21-5-4-10(16)18-14(21)25/h4-5,11-13H,6H2,1-3H3,(H2,16,18,25)/t11-,12-,13+,15+/m0/s1
• InChIKey: WRAJIJUJMTWVFN-RMRHIDDWSA-N
• XLogP: -0.21
• TPSA: 197.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.34
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-azidooxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-azidooxolan-2-yl]methyl acetate (CID 58602398) is [(2R,3S,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-azidooxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-azidooxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-azidooxolan-2-yl]methyl acetate is CC(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-azidooxolan-2-yl]methyl acetate?

The InChIKey is WRAJIJUJMTWVFN-RMRHIDDWSA-N. The full InChI is InChI=1S/C15H18N6O8/c1-7(22)26-6-15(19-20-17)12(28-9(3)24)11(27-8(2)23)13(29-15)21-5-4-10(16)18-14(21)25/h4-5,11-13H,6H2,1-3H3,(H2,16,18,25)/t11-,12-,13+,15+/m0/s1.

What are the key properties of [(2R,3S,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-azidooxolan-2-yl]methyl acetate?

[(2R,3S,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-azidooxolan-2-yl]methyl acetate has a molecular weight of 410.34 g/mol, XLogP of -0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-azidooxolan-2-yl]methyl acetate is sourced from PubChem (CID 58602398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).