9-[2-[(3S,5R,8S)-1-azatricyclo[3.3.0.02,8]octan-3-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine

C21H21BrN6O2S — CID 89151156

IUPAC9-[2-[(3S,5R,8S)-1-azatricyclo[3.3.0.02,8]octan-3-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CC[C@H]1C[C@H]2CC[C@H]3C1N23
InChIInChI=1S/C21H21BrN6O2S/c22-12-6-14-15(30-9-29-14)7-16(12)31-21-26-17-19(23)24-8-25-20(17)27(21)4-3-10-5-11-1-2-13-18(10)28(11)13/h6-8,10-11,13,18H,1-5,9H2,(H2,23,24,25)/t10-,11+,13-,18?,28?/m0/s1
InChIKeyRKTBWBACXJKYMZ-RJBDVIBLSA-N
MW501.41 g/mol
LogP3.68
Rot. Bonds5

About 9-[2-[(3S,5R,8S)-1-azatricyclo[3.3.0.02,8]octan-3-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine

9-[2-[(3S,5R,8S)-1-azatricyclo[3.3.0.02,8]octan-3-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine (PubChem CID 89151156) has the molecular formula C21H21BrN6O2S and a molecular weight of 501.41 g/mol. Its IUPAC name is 9-[2-[(3S,5R,8S)-1-azatricyclo[3.3.0.02,8]octan-3-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine.

Molecular Properties

Compound Name9-[2-[(3S,5R,8S)-1-azatricyclo[3.3.0.02,8]octan-3-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
PubChem CID89151156
Molecular FormulaC21H21BrN6O2S
Molecular Weight501.41 g/mol
Exact Mass500.06
IUPAC Name9-[2-[(3S,5R,8S)-1-azatricyclo[3.3.0.02,8]octan-3-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CC[C@H]1C[C@H]2CC[C@H]3C1N23
InChIInChI=1S/C21H21BrN6O2S/c22-12-6-14-15(30-9-29-14)7-16(12)31-21-26-17-19(23)24-8-25-20(17)27(21)4-3-10-5-11-1-2-13-18(10)28(11)13/h6-8,10-11,13,18H,1-5,9H2,(H2,23,24,25)/t10-,11+,13-,18?,28?/m0/s1
InChIKeyRKTBWBACXJKYMZ-RJBDVIBLSA-N
XLogP3.68
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 9-[2-[(3S,5R,8S)-1-azatricyclo[3.3.0.02,8]octan-3-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[2-[(3S,5R,8S)-1-azatricyclo[3.3.0.02,8]octan-3-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine?
The IUPAC name of 9-[2-[(3S,5R,8S)-1-azatricyclo[3.3.0.02,8]octan-3-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine (CID 89151156) is 9-[2-[(3S,5R,8S)-1-azatricyclo[3.3.0.02,8]octan-3-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine.
What is the SMILES notation for 9-[2-[(3S,5R,8S)-1-azatricyclo[3.3.0.02,8]octan-3-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine?
The canonical SMILES for 9-[2-[(3S,5R,8S)-1-azatricyclo[3.3.0.02,8]octan-3-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine is Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CC[C@H]1C[C@H]2CC[C@H]3C1N23.
What is the InChIKey of 9-[2-[(3S,5R,8S)-1-azatricyclo[3.3.0.02,8]octan-3-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine?
The InChIKey is RKTBWBACXJKYMZ-RJBDVIBLSA-N. The full InChI is InChI=1S/C21H21BrN6O2S/c22-12-6-14-15(30-9-29-14)7-16(12)31-21-26-17-19(23)24-8-25-20(17)27(21)4-3-10-5-11-1-2-13-18(10)28(11)13/h6-8,10-11,13,18H,1-5,9H2,(H2,23,24,25)/t10-,11+,13-,18?,28?/m0/s1.
What are the key properties of 9-[2-[(3S,5R,8S)-1-azatricyclo[3.3.0.02,8]octan-3-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine?
9-[2-[(3S,5R,8S)-1-azatricyclo[3.3.0.02,8]octan-3-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine has a molecular weight of 501.41 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[(3S,5R,8S)-1-azatricyclo[3.3.0.02,8]octan-3-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine is sourced from PubChem (CID 89151156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).