2,6-dichloro-9-[(4-nitrophenyl)methyl]purine;2,6-dichloro-7H-purine

C17H9Cl4N9O2 — CID 158097191

IUPAC2,6-dichloro-9-[(4-nitrophenyl)methyl]purine;2,6-dichloro-7H-purine
SMILESClc1nc(Cl)c2[nH]cnc2n1.O=[N+]([O-])c1ccc(Cn2cnc3c(Cl)nc(Cl)nc32)cc1
InChIInChI=1S/C12H7Cl2N5O2.C5H2Cl2N4/c13-10-9-11(17-12(14)16-10)18(6-15-9)5-7-1-3-8(4-2-7)19(20)21;6-3-2-4(9-1-8-2)11-5(7)10-3/h1-4,6H,5H2;1H,(H,8,9,10,11)
InChIKeyFOUUSDUDIGUXOK-UHFFFAOYSA-N
MW513.13 g/mol
LogP4.75
Rot. Bonds3

About 2,6-dichloro-9-[(4-nitrophenyl)methyl]purine;2,6-dichloro-7H-purine

2,6-dichloro-9-[(4-nitrophenyl)methyl]purine;2,6-dichloro-7H-purine (PubChem CID 158097191) has the molecular formula C17H9Cl4N9O2 and a molecular weight of 513.13 g/mol. Its IUPAC name is 2,6-dichloro-9-[(4-nitrophenyl)methyl]purine;2,6-dichloro-7H-purine.

Molecular Properties

Compound Name2,6-dichloro-9-[(4-nitrophenyl)methyl]purine;2,6-dichloro-7H-purine
PubChem CID158097191
Molecular FormulaC17H9Cl4N9O2
Molecular Weight513.13 g/mol
Exact Mass510.96
IUPAC Name2,6-dichloro-9-[(4-nitrophenyl)methyl]purine;2,6-dichloro-7H-purine
SMILESClc1nc(Cl)c2[nH]cnc2n1.O=[N+]([O-])c1ccc(Cn2cnc3c(Cl)nc(Cl)nc32)cc1
InChIInChI=1S/C12H7Cl2N5O2.C5H2Cl2N4/c13-10-9-11(17-12(14)16-10)18(6-15-9)5-7-1-3-8(4-2-7)19(20)21;6-3-2-4(9-1-8-2)11-5(7)10-3/h1-4,6H,5H2;1H,(H,8,9,10,11)
InChIKeyFOUUSDUDIGUXOK-UHFFFAOYSA-N
XLogP4.75
TPSA141.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.13
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;2,6-dichloro-7H-purine
CID 158330316
3-[(4-nitrophenyl)methyl]-7H-purin-6-one
CID 15741988
4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile;molecular bromine
CID 161355041
2,6-dichloro-7H-purine
CID 10750289
2-amino-1-[(4-nitrophenyl)methyl]-7H-purin-6-one
CID 174760334
2-chloro-N-(3-nitrophenyl)-7H-purin-6-amine;2,6-dichloro-7H-purine
CID 159255333
2,6-dichloro-9-[(4-methoxy-3-methylphenyl)methyl]purine
CID 11151441
potassium;2,6-dichloro-7H-purine;hydride
CID 173320369
(9-benzyl-2-chloropurin-6-yl)-trimethylstannane;9-benzyl-2,6-dichloropurine
CID 161477758
2-chloro-6,9-dimethylpurine;2-chloro-6-methyl-7H-purine;2,6-dichloro-7H-purine;2,6,9-trimethylpurine
CID 157170667
8-[(2,6-dichloropurin-9-yl)methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine
CID 18670686
benzoic acid;2,6-dichloro-7H-purine
CID 155059371

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-9-[(4-nitrophenyl)methyl]purine;2,6-dichloro-7H-purine?
The IUPAC name of 2,6-dichloro-9-[(4-nitrophenyl)methyl]purine;2,6-dichloro-7H-purine (CID 158097191) is 2,6-dichloro-9-[(4-nitrophenyl)methyl]purine;2,6-dichloro-7H-purine.
What is the SMILES notation for 2,6-dichloro-9-[(4-nitrophenyl)methyl]purine;2,6-dichloro-7H-purine?
The canonical SMILES for 2,6-dichloro-9-[(4-nitrophenyl)methyl]purine;2,6-dichloro-7H-purine is Clc1nc(Cl)c2[nH]cnc2n1.O=[N+]([O-])c1ccc(Cn2cnc3c(Cl)nc(Cl)nc32)cc1.
What is the InChIKey of 2,6-dichloro-9-[(4-nitrophenyl)methyl]purine;2,6-dichloro-7H-purine?
The InChIKey is FOUUSDUDIGUXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2N5O2.C5H2Cl2N4/c13-10-9-11(17-12(14)16-10)18(6-15-9)5-7-1-3-8(4-2-7)19(20)21;6-3-2-4(9-1-8-2)11-5(7)10-3/h1-4,6H,5H2;1H,(H,8,9,10,11).
What are the key properties of 2,6-dichloro-9-[(4-nitrophenyl)methyl]purine;2,6-dichloro-7H-purine?
2,6-dichloro-9-[(4-nitrophenyl)methyl]purine;2,6-dichloro-7H-purine has a molecular weight of 513.13 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-9-[(4-nitrophenyl)methyl]purine;2,6-dichloro-7H-purine is sourced from PubChem (CID 158097191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).