[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl benzoate

C25H34N5O6P — CID 69460449

About [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl benzoate

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl benzoate (PubChem CID 69460449) has the molecular formula C25H34N5O6P and a molecular weight of 531.55 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl benzoate
• PubChem CID: 69460449
• Molecular Formula: C25H34N5O6P
• Molecular Weight: 531.55 g/mol
• Exact Mass: 531.22
• IUPAC Name: [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl benzoate
• SMILES: CC(C)N(C(C)C)P(OCCC#N)O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COC(=O)c1ccccc1
• InChI: InChI=1S/C25H34N5O6P/c1-17(2)30(18(3)4)37(34-14-8-12-26)36-20-15-23(29-13-11-22(27)28-25(29)32)35-21(20)16-33-24(31)19-9-6-5-7-10-19/h5-7,9-11,13,17-18,20-21,23H,8,14-16H2,1-4H3,(H2,27,28,32)/t20-,21+,23+,37?/m0/s1
• InChIKey: IMNUTFQKHSMXHD-ARQZUEEYSA-N
• XLogP: 3.63
• TPSA: 141.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.55
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl benzoate (CID 69460449) is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl benzoate is CC(C)N(C(C)C)P(OCCC#N)O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COC(=O)c1ccccc1.

What is the InChIKey of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl benzoate?

The InChIKey is IMNUTFQKHSMXHD-ARQZUEEYSA-N. The full InChI is InChI=1S/C25H34N5O6P/c1-17(2)30(18(3)4)37(34-14-8-12-26)36-20-15-23(29-13-11-22(27)28-25(29)32)35-21(20)16-33-24(31)19-9-6-5-7-10-19/h5-7,9-11,13,17-18,20-21,23H,8,14-16H2,1-4H3,(H2,27,28,32)/t20-,21+,23+,37?/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl benzoate?

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl benzoate has a molecular weight of 531.55 g/mol, XLogP of 3.63, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 69460449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).