6-chloro-9-[(1R,2S,3S,4S)-3-(6-chloropurin-9-yl)-1-methyl-2-bicyclo[2.2.1]heptanyl]purine

C18H16Cl2N8 — CID 46906240

IUPAC6-chloro-9-[(1R,2S,3S,4S)-3-(6-chloropurin-9-yl)-1-methyl-2-bicyclo[2.2.1]heptanyl]purine
SMILESC[C@@]12CC[C@@H](C1)[C@H](n1cnc3c(Cl)ncnc31)[C@H]2n1cnc2c(Cl)ncnc21
InChIInChI=1S/C18H16Cl2N8/c1-18-3-2-9(4-18)12(27-7-25-10-14(19)21-5-23-16(10)27)13(18)28-8-26-11-15(20)22-6-24-17(11)28/h5-9,12-13H,2-4H2,1H3/t9-,12-,13+,18+/m0/s1
InChIKeyMJJACIBJWXFZIN-GOOXQJPWSA-N
MW415.29 g/mol
LogP3.88
Rot. Bonds2

About 6-chloro-9-[(1R,2S,3S,4S)-3-(6-chloropurin-9-yl)-1-methyl-2-bicyclo[2.2.1]heptanyl]purine

6-chloro-9-[(1R,2S,3S,4S)-3-(6-chloropurin-9-yl)-1-methyl-2-bicyclo[2.2.1]heptanyl]purine (PubChem CID 46906240) has the molecular formula C18H16Cl2N8 and a molecular weight of 415.29 g/mol. Its IUPAC name is 6-chloro-9-[(1R,2S,3S,4S)-3-(6-chloropurin-9-yl)-1-methyl-2-bicyclo[2.2.1]heptanyl]purine.

Molecular Properties

Compound Name6-chloro-9-[(1R,2S,3S,4S)-3-(6-chloropurin-9-yl)-1-methyl-2-bicyclo[2.2.1]heptanyl]purine
PubChem CID46906240
Molecular FormulaC18H16Cl2N8
Molecular Weight415.29 g/mol
Exact Mass414.09
IUPAC Name6-chloro-9-[(1R,2S,3S,4S)-3-(6-chloropurin-9-yl)-1-methyl-2-bicyclo[2.2.1]heptanyl]purine
SMILESC[C@@]12CC[C@@H](C1)[C@H](n1cnc3c(Cl)ncnc31)[C@H]2n1cnc2c(Cl)ncnc21
InChIInChI=1S/C18H16Cl2N8/c1-18-3-2-9(4-18)12(27-7-25-10-14(19)21-5-23-16(10)27)13(18)28-8-26-11-15(20)22-6-24-17(11)28/h5-9,12-13H,2-4H2,1H3/t9-,12-,13+,18+/m0/s1
InChIKeyMJJACIBJWXFZIN-GOOXQJPWSA-N
XLogP3.88
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-chloro-9-[(1R,2S,3S,4S)-3-(6-chloropurin-9-yl)-1-methyl-2-bicyclo[2.2.1]heptanyl]purine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-9-[(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]purine
CID 46906150
3-(6-chloropurin-9-yl)-1-(hydroxymethyl)bicyclo[3.2.1]octan-8-ol
CID 134844933
6-chloro-9-(3-methylcyclopentyl)purine
CID 171628994
9-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-6-chloropurine
CID 56676591
(1R,2R,3S,5S)-2-(6-chloropurin-9-yl)-3,5-bis(hydroxymethyl)cyclopentan-1-ol
CID 101423148
2-(6-chloropurin-9-yl)cyclopentan-1-one
CID 166437478
[3-(6-chloropurin-9-yl)cyclobutyl]methanol
CID 14781912
6-(chloromethyl)-3-(6-chloropurin-9-yl)bicyclo[2.2.1]hept-5-en-2-ol
CID 25123037
(1R,2R,4R,5R)-2-(6-chloropurin-9-yl)-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol
CID 22876977
9-[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-chloropurine
CID 163281984
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-methyloxolan-3-ol
CID 10706154
4-(6-chloropurin-9-yl)cyclopent-2-en-1-ol
CID 10999010

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(1R,2S,3S,4S)-3-(6-chloropurin-9-yl)-1-methyl-2-bicyclo[2.2.1]heptanyl]purine?
The IUPAC name of 6-chloro-9-[(1R,2S,3S,4S)-3-(6-chloropurin-9-yl)-1-methyl-2-bicyclo[2.2.1]heptanyl]purine (CID 46906240) is 6-chloro-9-[(1R,2S,3S,4S)-3-(6-chloropurin-9-yl)-1-methyl-2-bicyclo[2.2.1]heptanyl]purine.
What is the SMILES notation for 6-chloro-9-[(1R,2S,3S,4S)-3-(6-chloropurin-9-yl)-1-methyl-2-bicyclo[2.2.1]heptanyl]purine?
The canonical SMILES for 6-chloro-9-[(1R,2S,3S,4S)-3-(6-chloropurin-9-yl)-1-methyl-2-bicyclo[2.2.1]heptanyl]purine is C[C@@]12CC[C@@H](C1)[C@H](n1cnc3c(Cl)ncnc31)[C@H]2n1cnc2c(Cl)ncnc21.
What is the InChIKey of 6-chloro-9-[(1R,2S,3S,4S)-3-(6-chloropurin-9-yl)-1-methyl-2-bicyclo[2.2.1]heptanyl]purine?
The InChIKey is MJJACIBJWXFZIN-GOOXQJPWSA-N. The full InChI is InChI=1S/C18H16Cl2N8/c1-18-3-2-9(4-18)12(27-7-25-10-14(19)21-5-23-16(10)27)13(18)28-8-26-11-15(20)22-6-24-17(11)28/h5-9,12-13H,2-4H2,1H3/t9-,12-,13+,18+/m0/s1.
What are the key properties of 6-chloro-9-[(1R,2S,3S,4S)-3-(6-chloropurin-9-yl)-1-methyl-2-bicyclo[2.2.1]heptanyl]purine?
6-chloro-9-[(1R,2S,3S,4S)-3-(6-chloropurin-9-yl)-1-methyl-2-bicyclo[2.2.1]heptanyl]purine has a molecular weight of 415.29 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(1R,2S,3S,4S)-3-(6-chloropurin-9-yl)-1-methyl-2-bicyclo[2.2.1]heptanyl]purine is sourced from PubChem (CID 46906240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).