(E)-N'-[1-[(6-benzyl-9-iodophosphanylpurin-8-yl)methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide

C27H29IN7O3P — CID 170077580

IUPAC(E)-N'-[1-[(6-benzyl-9-iodophosphanylpurin-8-yl)methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
SMILESCN(C)C(=O)/C=C/CCCC(=O)Nc1cccn(Cc2nc3c(Cc4ccccc4)ncnc3n2PI)c1=O
InChIInChI=1S/C27H29IN7O3P/c1-33(2)24(37)14-8-4-7-13-23(36)31-20-12-9-15-34(27(20)38)17-22-32-25-21(16-19-10-5-3-6-11-19)29-18-30-26(25)35(22)39-28/h3,5-6,8-12,14-15,18,39H,4,7,13,16-17H2,1-2H3,(H,31,36)/b14-8+
InChIKeyJLTKHJLFLOHFCV-RIYZIHGNSA-N
MW657.45 g/mol
LogP4.17
Rot. Bonds11

About (E)-N'-[1-[(6-benzyl-9-iodophosphanylpurin-8-yl)methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide

(E)-N'-[1-[(6-benzyl-9-iodophosphanylpurin-8-yl)methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide (PubChem CID 170077580) has the molecular formula C27H29IN7O3P and a molecular weight of 657.45 g/mol. Its IUPAC name is (E)-N'-[1-[(6-benzyl-9-iodophosphanylpurin-8-yl)methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide.

Molecular Properties

Compound Name(E)-N'-[1-[(6-benzyl-9-iodophosphanylpurin-8-yl)methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
PubChem CID170077580
Molecular FormulaC27H29IN7O3P
Molecular Weight657.45 g/mol
Exact Mass657.11
IUPAC Name(E)-N'-[1-[(6-benzyl-9-iodophosphanylpurin-8-yl)methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
SMILESCN(C)C(=O)/C=C/CCCC(=O)Nc1cccn(Cc2nc3c(Cc4ccccc4)ncnc3n2PI)c1=O
InChIInChI=1S/C27H29IN7O3P/c1-33(2)24(37)14-8-4-7-13-23(36)31-20-12-9-15-34(27(20)38)17-22-32-25-21(16-19-10-5-3-6-11-19)29-18-30-26(25)35(22)39-28/h3,5-6,8-12,14-15,18,39H,4,7,13,16-17H2,1-2H3,(H,31,36)/b14-8+
InChIKeyJLTKHJLFLOHFCV-RIYZIHGNSA-N
XLogP4.17
TPSA115.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N'-[1-[(6-benzyl-9-iodophosphanylpurin-8-yl)methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?
The IUPAC name of (E)-N'-[1-[(6-benzyl-9-iodophosphanylpurin-8-yl)methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide (CID 170077580) is (E)-N'-[1-[(6-benzyl-9-iodophosphanylpurin-8-yl)methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide.
What is the SMILES notation for (E)-N'-[1-[(6-benzyl-9-iodophosphanylpurin-8-yl)methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?
The canonical SMILES for (E)-N'-[1-[(6-benzyl-9-iodophosphanylpurin-8-yl)methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide is CN(C)C(=O)/C=C/CCCC(=O)Nc1cccn(Cc2nc3c(Cc4ccccc4)ncnc3n2PI)c1=O.
What is the InChIKey of (E)-N'-[1-[(6-benzyl-9-iodophosphanylpurin-8-yl)methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?
The InChIKey is JLTKHJLFLOHFCV-RIYZIHGNSA-N. The full InChI is InChI=1S/C27H29IN7O3P/c1-33(2)24(37)14-8-4-7-13-23(36)31-20-12-9-15-34(27(20)38)17-22-32-25-21(16-19-10-5-3-6-11-19)29-18-30-26(25)35(22)39-28/h3,5-6,8-12,14-15,18,39H,4,7,13,16-17H2,1-2H3,(H,31,36)/b14-8+.
What are the key properties of (E)-N'-[1-[(6-benzyl-9-iodophosphanylpurin-8-yl)methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?
(E)-N'-[1-[(6-benzyl-9-iodophosphanylpurin-8-yl)methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide has a molecular weight of 657.45 g/mol, XLogP of 4.17, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[1-[(6-benzyl-9-iodophosphanylpurin-8-yl)methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide is sourced from PubChem (CID 170077580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).