7-[(4-chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3,8-dimethylpurine-2,6-dione;ethane;3-propan-2-yl-1-(trifluoromethoxy)cyclohexa-1,3-diene

C29H38ClF3IN4O4P — CID 144762218

IUPAC7-[(4-chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3,8-dimethylpurine-2,6-dione;ethane;3-propan-2-yl-1-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCC.CC(C)C1=CCCC(OC(F)(F)F)=C1.Cc1nc2c(c(=O)n(CCCOPI)c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClIN4O3P.C10H13F3O.C2H6/c1-11-20-15-14(23(11)10-12-4-6-13(18)7-5-12)16(24)22(17(25)21(15)2)8-3-9-26-27-19;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-2/h4-7,27H,3,8-10H2,1-2H3;4,6-7H,3,5H2,1-2H3;1-2H3
InChIKeyMSGXWSFVLIRUDY-UHFFFAOYSA-N
MW756.97 g/mol
LogP8.07
Rot. Bonds9

About 7-[(4-chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3,8-dimethylpurine-2,6-dione;ethane;3-propan-2-yl-1-(trifluoromethoxy)cyclohexa-1,3-diene

7-[(4-chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3,8-dimethylpurine-2,6-dione;ethane;3-propan-2-yl-1-(trifluoromethoxy)cyclohexa-1,3-diene (PubChem CID 144762218) has the molecular formula C29H38ClF3IN4O4P and a molecular weight of 756.97 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3,8-dimethylpurine-2,6-dione;ethane;3-propan-2-yl-1-(trifluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3,8-dimethylpurine-2,6-dione;ethane;3-propan-2-yl-1-(trifluoromethoxy)cyclohexa-1,3-diene
PubChem CID144762218
Molecular FormulaC29H38ClF3IN4O4P
Molecular Weight756.97 g/mol
Exact Mass756.13
IUPAC Name7-[(4-chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3,8-dimethylpurine-2,6-dione;ethane;3-propan-2-yl-1-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCC.CC(C)C1=CCCC(OC(F)(F)F)=C1.Cc1nc2c(c(=O)n(CCCOPI)c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClIN4O3P.C10H13F3O.C2H6/c1-11-20-15-14(23(11)10-12-4-6-13(18)7-5-12)16(24)22(17(25)21(15)2)8-3-9-26-27-19;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-2/h4-7,27H,3,8-10H2,1-2H3;4,6-7H,3,5H2,1-2H3;1-2H3
InChIKeyMSGXWSFVLIRUDY-UHFFFAOYSA-N
XLogP8.07
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.97
LogP ≤ 58.07
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3,8-dimethylpurine-2,6-dione;ethane;3-propan-2-yl-1-(trifluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3,8-dimethylpurine-2,6-dione;ethane;3-propan-2-yl-1-(trifluoromethoxy)cyclohexa-1,3-diene (CID 144762218) is 7-[(4-chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3,8-dimethylpurine-2,6-dione;ethane;3-propan-2-yl-1-(trifluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3,8-dimethylpurine-2,6-dione;ethane;3-propan-2-yl-1-(trifluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3,8-dimethylpurine-2,6-dione;ethane;3-propan-2-yl-1-(trifluoromethoxy)cyclohexa-1,3-diene is CC.CC(C)C1=CCCC(OC(F)(F)F)=C1.Cc1nc2c(c(=O)n(CCCOPI)c(=O)n2C)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3,8-dimethylpurine-2,6-dione;ethane;3-propan-2-yl-1-(trifluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is MSGXWSFVLIRUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClIN4O3P.C10H13F3O.C2H6/c1-11-20-15-14(23(11)10-12-4-6-13(18)7-5-12)16(24)22(17(25)21(15)2)8-3-9-26-27-19;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-2/h4-7,27H,3,8-10H2,1-2H3;4,6-7H,3,5H2,1-2H3;1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3,8-dimethylpurine-2,6-dione;ethane;3-propan-2-yl-1-(trifluoromethoxy)cyclohexa-1,3-diene?
7-[(4-chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3,8-dimethylpurine-2,6-dione;ethane;3-propan-2-yl-1-(trifluoromethoxy)cyclohexa-1,3-diene has a molecular weight of 756.97 g/mol, XLogP of 8.07, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3,8-dimethylpurine-2,6-dione;ethane;3-propan-2-yl-1-(trifluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 144762218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).