1-[[3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one

C14H15N7O2 — CID 142421971

IUPAC1-[[3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc(C4[C@H]5CNC[C@@H]45)no3)c(=O)c21
InChIInChI=1S/C14H15N7O2/c1-20-5-16-13-11(20)14(22)21(6-17-13)4-9-18-12(19-23-9)10-7-2-15-3-8(7)10/h5-8,10,15H,2-4H2,1H3/t7-,8+,10?
InChIKeyKRGSUNAEKOXVAW-JWHQNHQBSA-N
MW313.32 g/mol
LogP-0.51
Rot. Bonds3

About 1-[[3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one

1-[[3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 142421971) has the molecular formula C14H15N7O2 and a molecular weight of 313.32 g/mol. Its IUPAC name is 1-[[3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.

Molecular Properties

Compound Name1-[[3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
PubChem CID142421971
Molecular FormulaC14H15N7O2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name1-[[3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc(C4[C@H]5CNC[C@@H]45)no3)c(=O)c21
InChIInChI=1S/C14H15N7O2/c1-20-5-16-13-11(20)14(22)21(6-17-13)4-9-18-12(19-23-9)10-7-2-15-3-8(7)10/h5-8,10,15H,2-4H2,1H3/t7-,8+,10?
InChIKeyKRGSUNAEKOXVAW-JWHQNHQBSA-N
XLogP-0.51
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The IUPAC name of 1-[[3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 142421971) is 1-[[3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.
What is the SMILES notation for 1-[[3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The canonical SMILES for 1-[[3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is Cn1cnc2ncn(Cc3nc(C4[C@H]5CNC[C@@H]45)no3)c(=O)c21.
What is the InChIKey of 1-[[3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The InChIKey is KRGSUNAEKOXVAW-JWHQNHQBSA-N. The full InChI is InChI=1S/C14H15N7O2/c1-20-5-16-13-11(20)14(22)21(6-17-13)4-9-18-12(19-23-9)10-7-2-15-3-8(7)10/h5-8,10,15H,2-4H2,1H3/t7-,8+,10?.
What are the key properties of 1-[[3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
1-[[3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one has a molecular weight of 313.32 g/mol, XLogP of -0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is sourced from PubChem (CID 142421971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).