6-chloro-9-[(1R,3S)-4-methyl-3-tricyclo[2.2.1.02,6]heptanyl]purine

C13H13ClN4 — CID 46906545

IUPAC6-chloro-9-[(1R,3S)-4-methyl-3-tricyclo[2.2.1.02,6]heptanyl]purine
SMILESCC12CC3C([C@@H]3C1)[C@@H]2n1cnc2c(Cl)ncnc21
InChIInChI=1S/C13H13ClN4/c1-13-2-6-7(3-13)8(6)10(13)18-5-17-9-11(14)15-4-16-12(9)18/h4-8,10H,2-3H2,1H3/t6-,7?,8?,10+,13?/m1/s1
InChIKeyKIWDUNMWYRIGDM-JIUQSTHJSA-N
MW260.73 g/mol
LogP2.70
Rot. Bonds1

About 6-chloro-9-[(1R,3S)-4-methyl-3-tricyclo[2.2.1.02,6]heptanyl]purine

6-chloro-9-[(1R,3S)-4-methyl-3-tricyclo[2.2.1.02,6]heptanyl]purine (PubChem CID 46906545) has the molecular formula C13H13ClN4 and a molecular weight of 260.73 g/mol. Its IUPAC name is 6-chloro-9-[(1R,3S)-4-methyl-3-tricyclo[2.2.1.02,6]heptanyl]purine.

Molecular Properties

Compound Name6-chloro-9-[(1R,3S)-4-methyl-3-tricyclo[2.2.1.02,6]heptanyl]purine
PubChem CID46906545
Molecular FormulaC13H13ClN4
Molecular Weight260.73 g/mol
Exact Mass260.08
IUPAC Name6-chloro-9-[(1R,3S)-4-methyl-3-tricyclo[2.2.1.02,6]heptanyl]purine
SMILESCC12CC3C([C@@H]3C1)[C@@H]2n1cnc2c(Cl)ncnc21
InChIInChI=1S/C13H13ClN4/c1-13-2-6-7(3-13)8(6)10(13)18-5-17-9-11(14)15-4-16-12(9)18/h4-8,10H,2-3H2,1H3/t6-,7?,8?,10+,13?/m1/s1
InChIKeyKIWDUNMWYRIGDM-JIUQSTHJSA-N
XLogP2.70
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.73
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(1R,3S)-4-methyl-3-tricyclo[2.2.1.02,6]heptanyl]purine?
The IUPAC name of 6-chloro-9-[(1R,3S)-4-methyl-3-tricyclo[2.2.1.02,6]heptanyl]purine (CID 46906545) is 6-chloro-9-[(1R,3S)-4-methyl-3-tricyclo[2.2.1.02,6]heptanyl]purine.
What is the SMILES notation for 6-chloro-9-[(1R,3S)-4-methyl-3-tricyclo[2.2.1.02,6]heptanyl]purine?
The canonical SMILES for 6-chloro-9-[(1R,3S)-4-methyl-3-tricyclo[2.2.1.02,6]heptanyl]purine is CC12CC3C([C@@H]3C1)[C@@H]2n1cnc2c(Cl)ncnc21.
What is the InChIKey of 6-chloro-9-[(1R,3S)-4-methyl-3-tricyclo[2.2.1.02,6]heptanyl]purine?
The InChIKey is KIWDUNMWYRIGDM-JIUQSTHJSA-N. The full InChI is InChI=1S/C13H13ClN4/c1-13-2-6-7(3-13)8(6)10(13)18-5-17-9-11(14)15-4-16-12(9)18/h4-8,10H,2-3H2,1H3/t6-,7?,8?,10+,13?/m1/s1.
What are the key properties of 6-chloro-9-[(1R,3S)-4-methyl-3-tricyclo[2.2.1.02,6]heptanyl]purine?
6-chloro-9-[(1R,3S)-4-methyl-3-tricyclo[2.2.1.02,6]heptanyl]purine has a molecular weight of 260.73 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(1R,3S)-4-methyl-3-tricyclo[2.2.1.02,6]heptanyl]purine is sourced from PubChem (CID 46906545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).