6-chloro-9-[(1R,2R,6S,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purine

C14H15ClN4S — CID 71595335

IUPAC6-chloro-9-[(1R,2R,6S,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purine
SMILESClc1ncnc2c1ncn2C1C[C@H]2C[C@@H]1[C@@H]1CSC[C@H]21
InChIInChI=1S/C14H15ClN4S/c15-13-12-14(17-5-16-13)19(6-18-12)11-2-7-1-8(11)10-4-20-3-9(7)10/h5-11H,1-4H2/t7-,8-,9-,10+,11?/m1/s1
InChIKeyRKBMFKCHENGKJJ-UZJMVKBUSA-N
MW306.82 g/mol
LogP3.04
Rot. Bonds1

About 6-chloro-9-[(1R,2R,6S,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purine

6-chloro-9-[(1R,2R,6S,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purine (PubChem CID 71595335) has the molecular formula C14H15ClN4S and a molecular weight of 306.82 g/mol. Its IUPAC name is 6-chloro-9-[(1R,2R,6S,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purine.

Molecular Properties

Compound Name6-chloro-9-[(1R,2R,6S,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purine
PubChem CID71595335
Molecular FormulaC14H15ClN4S
Molecular Weight306.82 g/mol
Exact Mass306.07
IUPAC Name6-chloro-9-[(1R,2R,6S,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purine
SMILESClc1ncnc2c1ncn2C1C[C@H]2C[C@@H]1[C@@H]1CSC[C@H]21
InChIInChI=1S/C14H15ClN4S/c15-13-12-14(17-5-16-13)19(6-18-12)11-2-7-1-8(11)10-4-20-3-9(7)10/h5-11H,1-4H2/t7-,8-,9-,10+,11?/m1/s1
InChIKeyRKBMFKCHENGKJJ-UZJMVKBUSA-N
XLogP3.04
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-chloro-9-[(1R,2R,6S,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purine with MolForge

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Related Compounds

9-[(1R,2S,6R,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purin-6-amine
CID 71595336
9-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-6-chloropurine
CID 56676591
6-chloro-9-[(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]purine
CID 46906150
[3-(6-chloropurin-9-yl)cyclobutyl]methanol
CID 14781912
6-chloro-9-[(1R,2S,4S,6R)-6-(chloromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]purine
CID 42612545
6-chloro-9-(3-methylcyclopentyl)purine
CID 171628994
4-(6-chloropurin-9-yl)cyclopent-2-en-1-ol
CID 10999010
2-[2-[[(1R,2S,4R,5S)-5-(6-chloropurin-9-yl)-2-bicyclo[2.2.1]heptanyl]oxy]ethoxy]ethanol
CID 70685248
(4R)-4-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclopentan-1-ol
CID 87802918
[(2S,4R)-4-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methanol
CID 54345493
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-methyloxolan-3-ol
CID 10706154
2-[(2S,3R)-3-(6-chloropurin-9-yl)oxolan-2-yl]ethanol
CID 102417514

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(1R,2R,6S,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purine?
The IUPAC name of 6-chloro-9-[(1R,2R,6S,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purine (CID 71595335) is 6-chloro-9-[(1R,2R,6S,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purine.
What is the SMILES notation for 6-chloro-9-[(1R,2R,6S,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purine?
The canonical SMILES for 6-chloro-9-[(1R,2R,6S,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purine is Clc1ncnc2c1ncn2C1C[C@H]2C[C@@H]1[C@@H]1CSC[C@H]21.
What is the InChIKey of 6-chloro-9-[(1R,2R,6S,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purine?
The InChIKey is RKBMFKCHENGKJJ-UZJMVKBUSA-N. The full InChI is InChI=1S/C14H15ClN4S/c15-13-12-14(17-5-16-13)19(6-18-12)11-2-7-1-8(11)10-4-20-3-9(7)10/h5-11H,1-4H2/t7-,8-,9-,10+,11?/m1/s1.
What are the key properties of 6-chloro-9-[(1R,2R,6S,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purine?
6-chloro-9-[(1R,2R,6S,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purine has a molecular weight of 306.82 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(1R,2R,6S,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purine is sourced from PubChem (CID 71595335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).