[(3R)-5-acetamido-3,4-diacetyloxy-6-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]oxan-2-yl]methyl acetate

C27H46N3O11P — CID 142588185

About [(3R)-5-acetamido-3,4-diacetyloxy-6-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]oxan-2-yl]methyl acetate

[(3R)-5-acetamido-3,4-diacetyloxy-6-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]oxan-2-yl]methyl acetate (PubChem CID 142588185) has the molecular formula C27H46N3O11P and a molecular weight of 619.65 g/mol. Its IUPAC name is [(3R)-5-acetamido-3,4-diacetyloxy-6-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R)-5-acetamido-3,4-diacetyloxy-6-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]oxan-2-yl]methyl acetate
• PubChem CID: 142588185
• Molecular Formula: C27H46N3O11P
• Molecular Weight: 619.65 g/mol
• Exact Mass: 619.29
• IUPAC Name: [(3R)-5-acetamido-3,4-diacetyloxy-6-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)NC1C(OCCCCOP(OCCC#N)N(C(C)C)C(C)C)OC(COC(C)=O)[C@H](OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C27H46N3O11P/c1-17(2)30(18(3)4)42(38-15-11-12-28)37-14-10-9-13-35-27-24(29-19(5)31)26(40-22(8)34)25(39-21(7)33)23(41-27)16-36-20(6)32/h17-18,23-27H,9-11,13-16H2,1-8H3,(H,29,31)/t23?,24?,25-,26?,27?,42?/m0/s1
• InChIKey: PINRSXYLRGQIGY-RBMWPKHDSA-N
• XLogP: 2.73
• TPSA: 171.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.65
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-acetamido-3,4-diacetyloxy-6-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(3R)-5-acetamido-3,4-diacetyloxy-6-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]oxan-2-yl]methyl acetate (CID 142588185) is [(3R)-5-acetamido-3,4-diacetyloxy-6-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R)-5-acetamido-3,4-diacetyloxy-6-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(3R)-5-acetamido-3,4-diacetyloxy-6-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]oxan-2-yl]methyl acetate is CC(=O)NC1C(OCCCCOP(OCCC#N)N(C(C)C)C(C)C)OC(COC(C)=O)[C@H](OC(C)=O)C1OC(C)=O.

What is the InChIKey of [(3R)-5-acetamido-3,4-diacetyloxy-6-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]oxan-2-yl]methyl acetate?

The InChIKey is PINRSXYLRGQIGY-RBMWPKHDSA-N. The full InChI is InChI=1S/C27H46N3O11P/c1-17(2)30(18(3)4)42(38-15-11-12-28)37-14-10-9-13-35-27-24(29-19(5)31)26(40-22(8)34)25(39-21(7)33)23(41-27)16-36-20(6)32/h17-18,23-27H,9-11,13-16H2,1-8H3,(H,29,31)/t23?,24?,25-,26?,27?,42?/m0/s1.

What are the key properties of [(3R)-5-acetamido-3,4-diacetyloxy-6-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]oxan-2-yl]methyl acetate?

[(3R)-5-acetamido-3,4-diacetyloxy-6-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]oxan-2-yl]methyl acetate has a molecular weight of 619.65 g/mol, XLogP of 2.73, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-5-acetamido-3,4-diacetyloxy-6-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 142588185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).