6-chloro-9-[(2S,6R)-6-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]purine

C17H14Cl2N8 — CID 46906187

IUPAC6-chloro-9-[(2S,6R)-6-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]purine
SMILESClc1ncnc2c1ncn2[C@@H]1CC2CC1[C@@H](n1cnc3c(Cl)ncnc31)C2
InChIInChI=1S/C17H14Cl2N8/c18-14-12-16(22-4-20-14)26(6-24-12)10-2-8-1-9(10)11(3-8)27-7-25-13-15(19)21-5-23-17(13)27/h4-11H,1-3H2/t8?,9?,10-,11+
InChIKeyCNLQUJCJTXURRE-HWACXVBKSA-N
MW401.26 g/mol
LogP3.49
Rot. Bonds2

About 6-chloro-9-[(2S,6R)-6-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]purine

6-chloro-9-[(2S,6R)-6-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]purine (PubChem CID 46906187) has the molecular formula C17H14Cl2N8 and a molecular weight of 401.26 g/mol. Its IUPAC name is 6-chloro-9-[(2S,6R)-6-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]purine.

Molecular Properties

Compound Name6-chloro-9-[(2S,6R)-6-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]purine
PubChem CID46906187
Molecular FormulaC17H14Cl2N8
Molecular Weight401.26 g/mol
Exact Mass400.07
IUPAC Name6-chloro-9-[(2S,6R)-6-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]purine
SMILESClc1ncnc2c1ncn2[C@@H]1CC2CC1[C@@H](n1cnc3c(Cl)ncnc31)C2
InChIInChI=1S/C17H14Cl2N8/c18-14-12-16(22-4-20-14)26(6-24-12)10-2-8-1-9(10)11(3-8)27-7-25-13-15(19)21-5-23-17(13)27/h4-11H,1-3H2/t8?,9?,10-,11+
InChIKeyCNLQUJCJTXURRE-HWACXVBKSA-N
XLogP3.49
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(2S,6R)-6-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]purine?
The IUPAC name of 6-chloro-9-[(2S,6R)-6-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]purine (CID 46906187) is 6-chloro-9-[(2S,6R)-6-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]purine.
What is the SMILES notation for 6-chloro-9-[(2S,6R)-6-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]purine?
The canonical SMILES for 6-chloro-9-[(2S,6R)-6-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]purine is Clc1ncnc2c1ncn2[C@@H]1CC2CC1[C@@H](n1cnc3c(Cl)ncnc31)C2.
What is the InChIKey of 6-chloro-9-[(2S,6R)-6-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]purine?
The InChIKey is CNLQUJCJTXURRE-HWACXVBKSA-N. The full InChI is InChI=1S/C17H14Cl2N8/c18-14-12-16(22-4-20-14)26(6-24-12)10-2-8-1-9(10)11(3-8)27-7-25-13-15(19)21-5-23-17(13)27/h4-11H,1-3H2/t8?,9?,10-,11+.
What are the key properties of 6-chloro-9-[(2S,6R)-6-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]purine?
6-chloro-9-[(2S,6R)-6-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]purine has a molecular weight of 401.26 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(2S,6R)-6-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]purine is sourced from PubChem (CID 46906187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).