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

C25H33N6O8P — CID 10907962

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

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl 4-nitrobenzoate (PubChem CID 10907962) has the molecular formula C25H33N6O8P and a molecular weight of 576.55 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 4-nitrobenzoate.

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 4-nitrobenzoate
• PubChem CID: 10907962
• Molecular Formula: C25H33N6O8P
• Molecular Weight: 576.55 g/mol
• Exact Mass: 576.21
• 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 4-nitrobenzoate
• 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)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H33N6O8P/c1-16(2)30(17(3)4)40(37-13-5-11-26)39-20-14-23(29-12-10-22(27)28-25(29)33)38-21(20)15-36-24(32)18-6-8-19(9-7-18)31(34)35/h6-10,12,16-17,20-21,23H,5,13-15H2,1-4H3,(H2,27,28,33)/t20-,21+,23+,40?/m0/s1
• InChIKey: FPFYYEQNLDSUFV-YKYLQDKNSA-N
• XLogP: 3.54
• TPSA: 185.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.55
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 4-nitrobenzoate?

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 4-nitrobenzoate (CID 10907962) is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl 4-nitrobenzoate.

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 4-nitrobenzoate?

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 4-nitrobenzoate 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)c1ccc([N+](=O)[O-])cc1.

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 4-nitrobenzoate?

The InChIKey is FPFYYEQNLDSUFV-YKYLQDKNSA-N. The full InChI is InChI=1S/C25H33N6O8P/c1-16(2)30(17(3)4)40(37-13-5-11-26)39-20-14-23(29-12-10-22(27)28-25(29)33)38-21(20)15-36-24(32)18-6-8-19(9-7-18)31(34)35/h6-10,12,16-17,20-21,23H,5,13-15H2,1-4H3,(H2,27,28,33)/t20-,21+,23+,40?/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 4-nitrobenzoate?

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl 4-nitrobenzoate has a molecular weight of 576.55 g/mol, XLogP of 3.54, 13 rotatable bonds, 1 hydrogen bond donors, and 13 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 4-nitrobenzoate is sourced from PubChem (CID 10907962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).