[(2S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate

C18H24N6O8 — CID 91509156

About [(2S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate

[(2S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate (PubChem CID 91509156) has the molecular formula C18H24N6O8 and a molecular weight of 452.42 g/mol. Its IUPAC name is [(2S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate.

Molecular Properties

• Compound Name: [(2S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate
• PubChem CID: 91509156
• Molecular Formula: C18H24N6O8
• Molecular Weight: 452.42 g/mol
• Exact Mass: 452.17
• IUPAC Name: [(2S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate
• SMILES: CCC(=O)OC[C@]1(N=[N+]=[N-])OC(n2ccc(N)nc2=O)[C@H](OC(=O)CC)C1OC(=O)CC
• InChI: InChI=1S/C18H24N6O8/c1-4-11(25)29-9-18(22-23-20)15(31-13(27)6-3)14(30-12(26)5-2)16(32-18)24-8-7-10(19)21-17(24)28/h7-8,14-16H,4-6,9H2,1-3H3,(H2,19,21,28)/t14-,15?,16?,18+/m1/s1
• InChIKey: JVZYJCGZYASVTF-IDMDMSBLSA-N
• XLogP: 0.96
• TPSA: 197.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.42
LogP ≤ 5	0.96
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 [(2S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate?

The IUPAC name of [(2S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate (CID 91509156) is [(2S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate.

What is the SMILES notation for [(2S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate?

The canonical SMILES for [(2S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate is CCC(=O)OC[C@]1(N=[N+]=[N-])OC(n2ccc(N)nc2=O)[C@H](OC(=O)CC)C1OC(=O)CC.

What is the InChIKey of [(2S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate?

The InChIKey is JVZYJCGZYASVTF-IDMDMSBLSA-N. The full InChI is InChI=1S/C18H24N6O8/c1-4-11(25)29-9-18(22-23-20)15(31-13(27)6-3)14(30-12(26)5-2)16(32-18)24-8-7-10(19)21-17(24)28/h7-8,14-16H,4-6,9H2,1-3H3,(H2,19,21,28)/t14-,15?,16?,18+/m1/s1.

What are the key properties of [(2S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate?

[(2S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate has a molecular weight of 452.42 g/mol, XLogP of 0.96, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate is sourced from PubChem (CID 91509156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).