(3R,6S)-3-(2-amino-6-chloropurin-9-yl)-9-azatricyclo[4.3.1.01,4]decan-8-one

C14H15ClN6O — CID 142213277

IUPAC(3R,6S)-3-(2-amino-6-chloropurin-9-yl)-9-azatricyclo[4.3.1.01,4]decan-8-one
SMILESNc1nc(Cl)c2ncn([C@@H]3CC45C[C@@H](CC(=O)N4)CC35)c2n1
InChIInChI=1S/C14H15ClN6O/c15-11-10-12(19-13(16)18-11)21(5-17-10)8-4-14-3-6(1-7(8)14)2-9(22)20-14/h5-8H,1-4H2,(H,20,22)(H2,16,18,19)/t6-,7?,8-,14?/m1/s1
InChIKeyYAQIBNLLYHWCGN-CASBPOJMSA-N
MW318.77 g/mol
LogP1.29
Rot. Bonds1

About (3R,6S)-3-(2-amino-6-chloropurin-9-yl)-9-azatricyclo[4.3.1.01,4]decan-8-one

(3R,6S)-3-(2-amino-6-chloropurin-9-yl)-9-azatricyclo[4.3.1.01,4]decan-8-one (PubChem CID 142213277) has the molecular formula C14H15ClN6O and a molecular weight of 318.77 g/mol. Its IUPAC name is (3R,6S)-3-(2-amino-6-chloropurin-9-yl)-9-azatricyclo[4.3.1.01,4]decan-8-one.

Molecular Properties

Compound Name(3R,6S)-3-(2-amino-6-chloropurin-9-yl)-9-azatricyclo[4.3.1.01,4]decan-8-one
PubChem CID142213277
Molecular FormulaC14H15ClN6O
Molecular Weight318.77 g/mol
Exact Mass318.10
IUPAC Name(3R,6S)-3-(2-amino-6-chloropurin-9-yl)-9-azatricyclo[4.3.1.01,4]decan-8-one
SMILESNc1nc(Cl)c2ncn([C@@H]3CC45C[C@@H](CC(=O)N4)CC35)c2n1
InChIInChI=1S/C14H15ClN6O/c15-11-10-12(19-13(16)18-11)21(5-17-10)8-4-14-3-6(1-7(8)14)2-9(22)20-14/h5-8H,1-4H2,(H,20,22)(H2,16,18,19)/t6-,7?,8-,14?/m1/s1
InChIKeyYAQIBNLLYHWCGN-CASBPOJMSA-N
XLogP1.29
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.77
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-(2-amino-6-chloropurin-9-yl)-9-azatricyclo[4.3.1.01,4]decan-8-one?
The IUPAC name of (3R,6S)-3-(2-amino-6-chloropurin-9-yl)-9-azatricyclo[4.3.1.01,4]decan-8-one (CID 142213277) is (3R,6S)-3-(2-amino-6-chloropurin-9-yl)-9-azatricyclo[4.3.1.01,4]decan-8-one.
What is the SMILES notation for (3R,6S)-3-(2-amino-6-chloropurin-9-yl)-9-azatricyclo[4.3.1.01,4]decan-8-one?
The canonical SMILES for (3R,6S)-3-(2-amino-6-chloropurin-9-yl)-9-azatricyclo[4.3.1.01,4]decan-8-one is Nc1nc(Cl)c2ncn([C@@H]3CC45C[C@@H](CC(=O)N4)CC35)c2n1.
What is the InChIKey of (3R,6S)-3-(2-amino-6-chloropurin-9-yl)-9-azatricyclo[4.3.1.01,4]decan-8-one?
The InChIKey is YAQIBNLLYHWCGN-CASBPOJMSA-N. The full InChI is InChI=1S/C14H15ClN6O/c15-11-10-12(19-13(16)18-11)21(5-17-10)8-4-14-3-6(1-7(8)14)2-9(22)20-14/h5-8H,1-4H2,(H,20,22)(H2,16,18,19)/t6-,7?,8-,14?/m1/s1.
What are the key properties of (3R,6S)-3-(2-amino-6-chloropurin-9-yl)-9-azatricyclo[4.3.1.01,4]decan-8-one?
(3R,6S)-3-(2-amino-6-chloropurin-9-yl)-9-azatricyclo[4.3.1.01,4]decan-8-one has a molecular weight of 318.77 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-(2-amino-6-chloropurin-9-yl)-9-azatricyclo[4.3.1.01,4]decan-8-one is sourced from PubChem (CID 142213277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).