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

C14H17N5S — CID 71595336

IUPAC9-[(1R,2S,6R,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purin-6-amine
SMILESNc1ncnc2c1ncn2C1C[C@H]2C[C@@H]1[C@H]1CSC[C@@H]21
InChIInChI=1S/C14H17N5S/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,(H2,15,16,17)/t7-,8-,9+,10-,11?/m1/s1
InChIKeyYSHROGCOFFRXHC-YBTJCZCISA-N
MW287.39 g/mol
LogP1.97
Rot. Bonds1

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

9-[(1R,2S,6R,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purin-6-amine (PubChem CID 71595336) has the molecular formula C14H17N5S and a molecular weight of 287.39 g/mol. Its IUPAC name is 9-[(1R,2S,6R,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purin-6-amine.

Molecular Properties

Compound Name9-[(1R,2S,6R,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purin-6-amine
PubChem CID71595336
Molecular FormulaC14H17N5S
Molecular Weight287.39 g/mol
Exact Mass287.12
IUPAC Name9-[(1R,2S,6R,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purin-6-amine
SMILESNc1ncnc2c1ncn2C1C[C@H]2C[C@@H]1[C@H]1CSC[C@@H]21
InChIInChI=1S/C14H17N5S/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,(H2,15,16,17)/t7-,8-,9+,10-,11?/m1/s1
InChIKeyYSHROGCOFFRXHC-YBTJCZCISA-N
XLogP1.97
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

6-chloro-9-[(1R,2R,6S,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purine
CID 71595335
[4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]methanol
CID 10105922
[(1R,2R,4S,5S)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]methanol
CID 101208456
4-(aminomethyl)-2-(6-aminopurin-9-yl)cyclopentan-1-ol
CID 144745895
(1R,2S,3S)-3-(6-aminopurin-9-yl)cyclopentane-1,2-diol;hydrochloride
CID 67400783
[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methanol
CID 10562568
9-[(1S,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]purin-6-amine
CID 57328036
[(1R,2S)-2-(6-aminopurin-9-yl)cyclobutyl]methanol
CID 15332075
9-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]purin-6-amine
CID 10584868
cis-(2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentan-1-one
CID 11987727
(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-[(E)-2-fluoroethenyl]cyclopentane-1,2-diol
CID 10660300
(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylic acid
CID 23241675

Frequently Asked Questions

What is the IUPAC name of 9-[(1R,2S,6R,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purin-6-amine?
The IUPAC name of 9-[(1R,2S,6R,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purin-6-amine (CID 71595336) is 9-[(1R,2S,6R,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purin-6-amine.
What is the SMILES notation for 9-[(1R,2S,6R,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purin-6-amine?
The canonical SMILES for 9-[(1R,2S,6R,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purin-6-amine is Nc1ncnc2c1ncn2C1C[C@H]2C[C@@H]1[C@H]1CSC[C@@H]21.
What is the InChIKey of 9-[(1R,2S,6R,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purin-6-amine?
The InChIKey is YSHROGCOFFRXHC-YBTJCZCISA-N. The full InChI is InChI=1S/C14H17N5S/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,(H2,15,16,17)/t7-,8-,9+,10-,11?/m1/s1.
What are the key properties of 9-[(1R,2S,6R,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purin-6-amine?
9-[(1R,2S,6R,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purin-6-amine has a molecular weight of 287.39 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R,2S,6R,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purin-6-amine is sourced from PubChem (CID 71595336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).