methyl 7-[4-[(9-iodophosphanylpurin-2-yl)amino]phenoxy]heptanoate

C19H23IN5O3P — CID 126710758

IUPACmethyl 7-[4-[(9-iodophosphanylpurin-2-yl)amino]phenoxy]heptanoate
SMILESCOC(=O)CCCCCCOc1ccc(Nc2ncc3ncn(PI)c3n2)cc1
InChIInChI=1S/C19H23IN5O3P/c1-27-17(26)6-4-2-3-5-11-28-15-9-7-14(8-10-15)23-19-21-12-16-18(24-19)25(29-20)13-22-16/h7-10,12-13,29H,2-6,11H2,1H3,(H,21,23,24)
InChIKeyVUJVSGNWMLDLGK-UHFFFAOYSA-N
MW527.30 g/mol
LogP4.86
Rot. Bonds11

About methyl 7-[4-[(9-iodophosphanylpurin-2-yl)amino]phenoxy]heptanoate

methyl 7-[4-[(9-iodophosphanylpurin-2-yl)amino]phenoxy]heptanoate (PubChem CID 126710758) has the molecular formula C19H23IN5O3P and a molecular weight of 527.30 g/mol. Its IUPAC name is methyl 7-[4-[(9-iodophosphanylpurin-2-yl)amino]phenoxy]heptanoate.

Molecular Properties

Compound Namemethyl 7-[4-[(9-iodophosphanylpurin-2-yl)amino]phenoxy]heptanoate
PubChem CID126710758
Molecular FormulaC19H23IN5O3P
Molecular Weight527.30 g/mol
Exact Mass527.06
IUPAC Namemethyl 7-[4-[(9-iodophosphanylpurin-2-yl)amino]phenoxy]heptanoate
SMILESCOC(=O)CCCCCCOc1ccc(Nc2ncc3ncn(PI)c3n2)cc1
InChIInChI=1S/C19H23IN5O3P/c1-27-17(26)6-4-2-3-5-11-28-15-9-7-14(8-10-15)23-19-21-12-16-18(24-19)25(29-20)13-22-16/h7-10,12-13,29H,2-6,11H2,1H3,(H,21,23,24)
InChIKeyVUJVSGNWMLDLGK-UHFFFAOYSA-N
XLogP4.86
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.30
LogP ≤ 54.86
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 7-[4-[[6-[cyclohexyl(methyl)amino]-9-iodophosphanylpurin-2-yl]amino]phenoxy]heptanoate
CID 126710743
methyl 7-[4-[[6-(cyclohexylamino)-9-methylphosphanylpurin-2-yl]amino]phenoxy]heptanoate
CID 134260843
methyl 7-[4-[[4-(cyclohexylamino)-1-iodophosphanylimidazo[4,5-c]pyridin-6-yl]amino]phenoxy]heptanoate
CID 126710787
ethane;methyl 7-[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]phenyl]sulfanylheptanoate
CID 144961981
1-(oxan-2-yl)-7-[4-[[9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptan-1-one
CID 126706153
ethane;7-[4-[[9-iodophosphanyl-6-[(1-methylpiperidin-4-yl)amino]purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide
CID 144961958
ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate;5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoic acid
CID 159164120
methyl 5-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]pentanoate
CID 142735246
ethyl 5-[4-[[5-amino-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]pyrimidin-4-yl]amino]phenoxy]pentanoate;ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate
CID 159383860
methyl 11-(4-iodophenoxy)undecanoate
CID 58773804
methyl 7-[4-[[6-cyclohexyl-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptanoate
CID 126706183
methyl 7-[4-[[4-(1-cyclohexyltriazol-4-yl)pyrimidin-2-yl]amino]phenoxy]heptanoate
CID 163209787

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-[(9-iodophosphanylpurin-2-yl)amino]phenoxy]heptanoate?
The IUPAC name of methyl 7-[4-[(9-iodophosphanylpurin-2-yl)amino]phenoxy]heptanoate (CID 126710758) is methyl 7-[4-[(9-iodophosphanylpurin-2-yl)amino]phenoxy]heptanoate.
What is the SMILES notation for methyl 7-[4-[(9-iodophosphanylpurin-2-yl)amino]phenoxy]heptanoate?
The canonical SMILES for methyl 7-[4-[(9-iodophosphanylpurin-2-yl)amino]phenoxy]heptanoate is COC(=O)CCCCCCOc1ccc(Nc2ncc3ncn(PI)c3n2)cc1.
What is the InChIKey of methyl 7-[4-[(9-iodophosphanylpurin-2-yl)amino]phenoxy]heptanoate?
The InChIKey is VUJVSGNWMLDLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23IN5O3P/c1-27-17(26)6-4-2-3-5-11-28-15-9-7-14(8-10-15)23-19-21-12-16-18(24-19)25(29-20)13-22-16/h7-10,12-13,29H,2-6,11H2,1H3,(H,21,23,24).
What are the key properties of methyl 7-[4-[(9-iodophosphanylpurin-2-yl)amino]phenoxy]heptanoate?
methyl 7-[4-[(9-iodophosphanylpurin-2-yl)amino]phenoxy]heptanoate has a molecular weight of 527.30 g/mol, XLogP of 4.86, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-[(9-iodophosphanylpurin-2-yl)amino]phenoxy]heptanoate is sourced from PubChem (CID 126710758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).