[(2R,3R,5R)-4,4-difluoro-5-[4-(heptoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 6-oxo-7-phenylheptanoate

C30H39F2N3O8 — CID 149335463

About [(2R,3R,5R)-4,4-difluoro-5-[4-(heptoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 6-oxo-7-phenylheptanoate

[(2R,3R,5R)-4,4-difluoro-5-[4-(heptoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 6-oxo-7-phenylheptanoate (PubChem CID 149335463) has the molecular formula C30H39F2N3O8 and a molecular weight of 607.65 g/mol. Its IUPAC name is [(2R,3R,5R)-4,4-difluoro-5-[4-(heptoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 6-oxo-7-phenylheptanoate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-4,4-difluoro-5-[4-(heptoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 6-oxo-7-phenylheptanoate
• PubChem CID: 149335463
• Molecular Formula: C30H39F2N3O8
• Molecular Weight: 607.65 g/mol
• Exact Mass: 607.27
• IUPAC Name: [(2R,3R,5R)-4,4-difluoro-5-[4-(heptoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 6-oxo-7-phenylheptanoate
• SMILES: CCCCCCCOC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OC(=O)CCCCC(=O)Cc3ccccc3)C2(F)F)c(=O)n1
• InChI: InChI=1S/C30H39F2N3O8/c1-2-3-4-5-11-18-41-29(40)34-24-16-17-35(28(39)33-24)27-30(31,32)26(23(20-36)42-27)43-25(38)15-10-9-14-22(37)19-21-12-7-6-8-13-21/h6-8,12-13,16-17,23,26-27,36H,2-5,9-11,14-15,18-20H2,1H3,(H,33,34,39,40)/t23-,26-,27-/m1/s1
• InChIKey: YDDLWWSWJJRUKG-XSBVVTFOSA-N
• XLogP: 4.57
• TPSA: 146.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.65
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-4,4-difluoro-5-[4-(heptoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 6-oxo-7-phenylheptanoate?

The IUPAC name of [(2R,3R,5R)-4,4-difluoro-5-[4-(heptoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 6-oxo-7-phenylheptanoate (CID 149335463) is [(2R,3R,5R)-4,4-difluoro-5-[4-(heptoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 6-oxo-7-phenylheptanoate.

What is the SMILES notation for [(2R,3R,5R)-4,4-difluoro-5-[4-(heptoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 6-oxo-7-phenylheptanoate?

The canonical SMILES for [(2R,3R,5R)-4,4-difluoro-5-[4-(heptoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 6-oxo-7-phenylheptanoate is CCCCCCCOC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OC(=O)CCCCC(=O)Cc3ccccc3)C2(F)F)c(=O)n1.

What is the InChIKey of [(2R,3R,5R)-4,4-difluoro-5-[4-(heptoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 6-oxo-7-phenylheptanoate?

The InChIKey is YDDLWWSWJJRUKG-XSBVVTFOSA-N. The full InChI is InChI=1S/C30H39F2N3O8/c1-2-3-4-5-11-18-41-29(40)34-24-16-17-35(28(39)33-24)27-30(31,32)26(23(20-36)42-27)43-25(38)15-10-9-14-22(37)19-21-12-7-6-8-13-21/h6-8,12-13,16-17,23,26-27,36H,2-5,9-11,14-15,18-20H2,1H3,(H,33,34,39,40)/t23-,26-,27-/m1/s1.

What are the key properties of [(2R,3R,5R)-4,4-difluoro-5-[4-(heptoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 6-oxo-7-phenylheptanoate?

[(2R,3R,5R)-4,4-difluoro-5-[4-(heptoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 6-oxo-7-phenylheptanoate has a molecular weight of 607.65 g/mol, XLogP of 4.57, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-4,4-difluoro-5-[4-(heptoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 6-oxo-7-phenylheptanoate is sourced from PubChem (CID 149335463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).