[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-3-yl] acetate

C24H36N5O9P — CID 59016530

About [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-3-yl] acetate

[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-3-yl] acetate (PubChem CID 59016530) has the molecular formula C24H36N5O9P and a molecular weight of 569.55 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-3-yl] acetate
• PubChem CID: 59016530
• Molecular Formula: C24H36N5O9P
• Molecular Weight: 569.55 g/mol
• Exact Mass: 569.23
• IUPAC Name: [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-3-yl] acetate
• SMILES: CC(=O)Nc1ccn([C@@H]2O[C@H](COP(OCCC#N)N(C(C)C)C(C)C)[C@H](OC(C)=O)C2OC(C)=O)c(=O)n1
• InChI: InChI=1S/C24H36N5O9P/c1-14(2)29(15(3)4)39(34-12-8-10-25)35-13-19-21(36-17(6)31)22(37-18(7)32)23(38-19)28-11-9-20(26-16(5)30)27-24(28)33/h9,11,14-15,19,21-23H,8,12-13H2,1-7H3,(H,26,27,30,33)/t19-,21+,22?,23-,39?/m1/s1
• InChIKey: HRNRJXQWALJCHD-JWRNSXAWSA-N
• XLogP: 2.26
• TPSA: 171.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.55
LogP ≤ 5	2.26
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-3-yl] acetate?

The IUPAC name of [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-3-yl] acetate (CID 59016530) is [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-3-yl] acetate.

What is the SMILES notation for [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-3-yl] acetate?

The canonical SMILES for [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-3-yl] acetate is CC(=O)Nc1ccn([C@@H]2O[C@H](COP(OCCC#N)N(C(C)C)C(C)C)[C@H](OC(C)=O)C2OC(C)=O)c(=O)n1.

What is the InChIKey of [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-3-yl] acetate?

The InChIKey is HRNRJXQWALJCHD-JWRNSXAWSA-N. The full InChI is InChI=1S/C24H36N5O9P/c1-14(2)29(15(3)4)39(34-12-8-10-25)35-13-19-21(36-17(6)31)22(37-18(7)32)23(38-19)28-11-9-20(26-16(5)30)27-24(28)33/h9,11,14-15,19,21-23H,8,12-13H2,1-7H3,(H,26,27,30,33)/t19-,21+,22?,23-,39?/m1/s1.

What are the key properties of [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-3-yl] acetate?

[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-3-yl] acetate has a molecular weight of 569.55 g/mol, XLogP of 2.26, 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-acetamido-2-oxopyrimidin-1-yl)-4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 59016530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).