[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate

C34H30N4O8 — CID 172874280

About [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate

[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate (PubChem CID 172874280) has the molecular formula C34H30N4O8 and a molecular weight of 622.63 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate
• PubChem CID: 172874280
• Molecular Formula: C34H30N4O8
• Molecular Weight: 622.63 g/mol
• Exact Mass: 622.21
• IUPAC Name: [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate
• SMILES: N#C[C@@]1(n2ccc(N)nc2=O)O[C@H](COC(=O)Cc2ccccc2)[C@@H](OC(=O)Cc2ccccc2)[C@H]1OC(=O)Cc1ccccc1
• InChI: InChI=1S/C34H30N4O8/c35-22-34(38-17-16-27(36)37-33(38)42)32(45-30(41)20-25-14-8-3-9-15-25)31(44-29(40)19-24-12-6-2-7-13-24)26(46-34)21-43-28(39)18-23-10-4-1-5-11-23/h1-17,26,31-32H,18-21H2,(H2,36,37,42)/t26-,31-,32-,34-/m1/s1
• InChIKey: OCSLNBSMIZSBAQ-NWDHONGASA-N
• XLogP: 2.50
• TPSA: 172.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.63
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate?

The IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate (CID 172874280) is [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate is N#C[C@@]1(n2ccc(N)nc2=O)O[C@H](COC(=O)Cc2ccccc2)[C@@H](OC(=O)Cc2ccccc2)[C@H]1OC(=O)Cc1ccccc1.

What is the InChIKey of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate?

The InChIKey is OCSLNBSMIZSBAQ-NWDHONGASA-N. The full InChI is InChI=1S/C34H30N4O8/c35-22-34(38-17-16-27(36)37-33(38)42)32(45-30(41)20-25-14-8-3-9-15-25)31(44-29(40)19-24-12-6-2-7-13-24)26(46-34)21-43-28(39)18-23-10-4-1-5-11-23/h1-17,26,31-32H,18-21H2,(H2,36,37,42)/t26-,31-,32-,34-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate?

[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate has a molecular weight of 622.63 g/mol, XLogP of 2.50, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate is sourced from PubChem (CID 172874280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).