6-chloro-9-(1-chlorododecan-3-yl)purine

C17H26Cl2N4 — CID 156697626

IUPAC6-chloro-9-(1-chlorododecan-3-yl)purine
SMILESCCCCCCCCCC(CCCl)n1cnc2c(Cl)ncnc21
InChIInChI=1S/C17H26Cl2N4/c1-2-3-4-5-6-7-8-9-14(10-11-18)23-13-22-15-16(19)20-12-21-17(15)23/h12-14H,2-11H2,1H3
InChIKeyFTHUFZCUYAZDMB-UHFFFAOYSA-N
MW357.33 g/mol
LogP5.79
Rot. Bonds11

About 6-chloro-9-(1-chlorododecan-3-yl)purine

6-chloro-9-(1-chlorododecan-3-yl)purine (PubChem CID 156697626) has the molecular formula C17H26Cl2N4 and a molecular weight of 357.33 g/mol. Its IUPAC name is 6-chloro-9-(1-chlorododecan-3-yl)purine.

Molecular Properties

Compound Name6-chloro-9-(1-chlorododecan-3-yl)purine
PubChem CID156697626
Molecular FormulaC17H26Cl2N4
Molecular Weight357.33 g/mol
Exact Mass356.15
IUPAC Name6-chloro-9-(1-chlorododecan-3-yl)purine
SMILESCCCCCCCCCC(CCCl)n1cnc2c(Cl)ncnc21
InChIInChI=1S/C17H26Cl2N4/c1-2-3-4-5-6-7-8-9-14(10-11-18)23-13-22-15-16(19)20-12-21-17(15)23/h12-14H,2-11H2,1H3
InChIKeyFTHUFZCUYAZDMB-UHFFFAOYSA-N
XLogP5.79
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.33
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-dichloro-7-methyl-7H-purine
CID 75281
6-chloro-9-methyl-9H-purine
CID 94844
7H-Purine, 6-chloro-7-methyl-
CID 95057
6-Chloro-9-ethylpurine
CID 226068
3-(6-Chloropurin-9-yl)dodecan-1-ol
CID 156697625
6-chloro-9-(prop-2-yn-1-yl)-9H-purine
CID 257853
9-Cycloheptylpurin-6-amine
CID 247678
6-Chloro-2-iodo-9-isopropyl-9H-purine
CID 6538904
9-(1-Bromomethyl-heptyl)-9H-purin-6-ylamine
CID 10042030
9-(1-Chloromethyl-heptyl)-9H-purin-6-ylamine
CID 10356385
(3R)-3-(6-chloropurin-9-yl)dodecan-1-ol
CID 164621594
(3R)-3-(6-chloropurin-9-yl)undecan-1-ol
CID 164624241

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-(1-chlorododecan-3-yl)purine?
The IUPAC name of 6-chloro-9-(1-chlorododecan-3-yl)purine (CID 156697626) is 6-chloro-9-(1-chlorododecan-3-yl)purine.
What is the SMILES notation for 6-chloro-9-(1-chlorododecan-3-yl)purine?
The canonical SMILES for 6-chloro-9-(1-chlorododecan-3-yl)purine is CCCCCCCCCC(CCCl)n1cnc2c(Cl)ncnc21.
What is the InChIKey of 6-chloro-9-(1-chlorododecan-3-yl)purine?
The InChIKey is FTHUFZCUYAZDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Cl2N4/c1-2-3-4-5-6-7-8-9-14(10-11-18)23-13-22-15-16(19)20-12-21-17(15)23/h12-14H,2-11H2,1H3.
What are the key properties of 6-chloro-9-(1-chlorododecan-3-yl)purine?
6-chloro-9-(1-chlorododecan-3-yl)purine has a molecular weight of 357.33 g/mol, XLogP of 5.79, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-(1-chlorododecan-3-yl)purine is sourced from PubChem (CID 156697626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).