methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate

C24H36N5O8P — CID 130288074

About methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate

methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate (PubChem CID 130288074) has the molecular formula C24H36N5O8P and a molecular weight of 553.55 g/mol. Its IUPAC name is methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate.

Molecular Properties

• Compound Name: methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate
• PubChem CID: 130288074
• Molecular Formula: C24H36N5O8P
• Molecular Weight: 553.55 g/mol
• Exact Mass: 553.23
• IUPAC Name: methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate
• SMILES: COC(=O)C(OC/C=C\Cn1cnc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc21)P(C)(C)=O
• InChI: InChI=1S/C24H36N5O8P/c1-23(2,3)36-21(31)29(22(32)37-24(4,5)6)18-16-17(25-14-26-18)28(15-27-16)12-10-11-13-35-20(19(30)34-7)38(8,9)33/h10-11,14-15,20H,12-13H2,1-9H3/b11-10-
• InChIKey: WUAYGAXXXMNXOR-KHPPLWFESA-N
• XLogP: 4.20
• TPSA: 152.04 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.55
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate?

The IUPAC name of methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate (CID 130288074) is methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate.

What is the SMILES notation for methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate?

The canonical SMILES for methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate is COC(=O)C(OC/C=C\Cn1cnc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc21)P(C)(C)=O.

What is the InChIKey of methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate?

The InChIKey is WUAYGAXXXMNXOR-KHPPLWFESA-N. The full InChI is InChI=1S/C24H36N5O8P/c1-23(2,3)36-21(31)29(22(32)37-24(4,5)6)18-16-17(25-14-26-18)28(15-27-16)12-10-11-13-35-20(19(30)34-7)38(8,9)33/h10-11,14-15,20H,12-13H2,1-9H3/b11-10-.

What are the key properties of methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate?

methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate has a molecular weight of 553.55 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate is sourced from PubChem (CID 130288074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).