6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylic acid

C29H28F2N8O8 — CID 146348412

About 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylic acid

6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylic acid (PubChem CID 146348412) has the molecular formula C29H28F2N8O8 and a molecular weight of 654.59 g/mol. Its IUPAC name is 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylic acid.

Molecular Properties

• Compound Name: 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylic acid
• PubChem CID: 146348412
• Molecular Formula: C29H28F2N8O8
• Molecular Weight: 654.59 g/mol
• Exact Mass: 654.20
• IUPAC Name: 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylic acid
• SMILES: COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(Oc4ccc(F)cc4F)ncnc3n2C(=O)O)c1=O
• InChI: InChI=1S/C29H28F2N8O8/c1-37(2)22(40)9-5-4-7-18(35-28(43)46-3)25(41)34-19-8-6-12-38(27(19)42)14-21-36-23-24(39(21)29(44)45)32-15-33-26(23)47-20-11-10-16(30)13-17(20)31/h5-6,8-13,15,18H,4,7,14H2,1-3H3,(H,34,41)(H,35,43)(H,44,45)/b9-5+/t18-/m0/s1
• InChIKey: JELCQVXUQHXANI-YXOJNZSOSA-N
• XLogP: 2.72
• TPSA: 199.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.59
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylic acid?

The IUPAC name of 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylic acid (CID 146348412) is 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylic acid.

What is the SMILES notation for 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylic acid?

The canonical SMILES for 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylic acid is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(Oc4ccc(F)cc4F)ncnc3n2C(=O)O)c1=O.

What is the InChIKey of 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylic acid?

The InChIKey is JELCQVXUQHXANI-YXOJNZSOSA-N. The full InChI is InChI=1S/C29H28F2N8O8/c1-37(2)22(40)9-5-4-7-18(35-28(43)46-3)25(41)34-19-8-6-12-38(27(19)42)14-21-36-23-24(39(21)29(44)45)32-15-33-26(23)47-20-11-10-16(30)13-17(20)31/h5-6,8-13,15,18H,4,7,14H2,1-3H3,(H,34,41)(H,35,43)(H,44,45)/b9-5+/t18-/m0/s1.

What are the key properties of 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylic acid?

6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylic acid has a molecular weight of 654.59 g/mol, XLogP of 2.72, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylic acid is sourced from PubChem (CID 146348412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).