2,6-dichloro-7-[8-(2,6-dichloro-8-methylpurin-7-yl)octyl]-8-methylpurine

C20H22Cl4N8 — CID 155689631

IUPAC2,6-dichloro-7-[8-(2,6-dichloro-8-methylpurin-7-yl)octyl]-8-methylpurine
SMILESCc1nc2nc(Cl)nc(Cl)c2n1CCCCCCCCn1c(C)nc2nc(Cl)nc(Cl)c21
InChIInChI=1S/C20H22Cl4N8/c1-11-25-17-13(15(21)27-19(23)29-17)31(11)9-7-5-3-4-6-8-10-32-12(2)26-18-14(32)16(22)28-20(24)30-18/h3-10H2,1-2H3
InChIKeyRVCRLQXVBIQFGG-UHFFFAOYSA-N
MW516.26 g/mol
LogP6.24
Rot. Bonds9

About 2,6-dichloro-7-[8-(2,6-dichloro-8-methylpurin-7-yl)octyl]-8-methylpurine

2,6-dichloro-7-[8-(2,6-dichloro-8-methylpurin-7-yl)octyl]-8-methylpurine (PubChem CID 155689631) has the molecular formula C20H22Cl4N8 and a molecular weight of 516.26 g/mol. Its IUPAC name is 2,6-dichloro-7-[8-(2,6-dichloro-8-methylpurin-7-yl)octyl]-8-methylpurine.

Molecular Properties

Compound Name2,6-dichloro-7-[8-(2,6-dichloro-8-methylpurin-7-yl)octyl]-8-methylpurine
PubChem CID155689631
Molecular FormulaC20H22Cl4N8
Molecular Weight516.26 g/mol
Exact Mass514.07
IUPAC Name2,6-dichloro-7-[8-(2,6-dichloro-8-methylpurin-7-yl)octyl]-8-methylpurine
SMILESCc1nc2nc(Cl)nc(Cl)c2n1CCCCCCCCn1c(C)nc2nc(Cl)nc(Cl)c21
InChIInChI=1S/C20H22Cl4N8/c1-11-25-17-13(15(21)27-19(23)29-17)31(11)9-7-5-3-4-6-8-10-32-12(2)26-18-14(32)16(22)28-20(24)30-18/h3-10H2,1-2H3
InChIKeyRVCRLQXVBIQFGG-UHFFFAOYSA-N
XLogP6.24
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.26
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-7-[8-(2,6-dichloro-8-methylpurin-7-yl)octyl]-8-methylpurine?
The IUPAC name of 2,6-dichloro-7-[8-(2,6-dichloro-8-methylpurin-7-yl)octyl]-8-methylpurine (CID 155689631) is 2,6-dichloro-7-[8-(2,6-dichloro-8-methylpurin-7-yl)octyl]-8-methylpurine.
What is the SMILES notation for 2,6-dichloro-7-[8-(2,6-dichloro-8-methylpurin-7-yl)octyl]-8-methylpurine?
The canonical SMILES for 2,6-dichloro-7-[8-(2,6-dichloro-8-methylpurin-7-yl)octyl]-8-methylpurine is Cc1nc2nc(Cl)nc(Cl)c2n1CCCCCCCCn1c(C)nc2nc(Cl)nc(Cl)c21.
What is the InChIKey of 2,6-dichloro-7-[8-(2,6-dichloro-8-methylpurin-7-yl)octyl]-8-methylpurine?
The InChIKey is RVCRLQXVBIQFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl4N8/c1-11-25-17-13(15(21)27-19(23)29-17)31(11)9-7-5-3-4-6-8-10-32-12(2)26-18-14(32)16(22)28-20(24)30-18/h3-10H2,1-2H3.
What are the key properties of 2,6-dichloro-7-[8-(2,6-dichloro-8-methylpurin-7-yl)octyl]-8-methylpurine?
2,6-dichloro-7-[8-(2,6-dichloro-8-methylpurin-7-yl)octyl]-8-methylpurine has a molecular weight of 516.26 g/mol, XLogP of 6.24, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-7-[8-(2,6-dichloro-8-methylpurin-7-yl)octyl]-8-methylpurine is sourced from PubChem (CID 155689631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).