7-benzyl-2-[[(2S)-1-hydroxybutan-2-yl]amino]-1,8-dimethylpurin-6-one

C18H23N5O2 — CID 70094912

IUPAC7-benzyl-2-[[(2S)-1-hydroxybutan-2-yl]amino]-1,8-dimethylpurin-6-one
SMILESCC[C@@H](CO)Nc1nc2nc(C)n(Cc3ccccc3)c2c(=O)n1C
InChIInChI=1S/C18H23N5O2/c1-4-14(11-24)20-18-21-16-15(17(25)22(18)3)23(12(2)19-16)10-13-8-6-5-7-9-13/h5-9,14,24H,4,10-11H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKeyFNQDMLMIRYCTNP-AWEZNQCLSA-N
MW341.42 g/mol
LogP1.67
Rot. Bonds6

About 7-benzyl-2-[[(2S)-1-hydroxybutan-2-yl]amino]-1,8-dimethylpurin-6-one

7-benzyl-2-[[(2S)-1-hydroxybutan-2-yl]amino]-1,8-dimethylpurin-6-one (PubChem CID 70094912) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 7-benzyl-2-[[(2S)-1-hydroxybutan-2-yl]amino]-1,8-dimethylpurin-6-one.

Molecular Properties

Compound Name7-benzyl-2-[[(2S)-1-hydroxybutan-2-yl]amino]-1,8-dimethylpurin-6-one
PubChem CID70094912
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name7-benzyl-2-[[(2S)-1-hydroxybutan-2-yl]amino]-1,8-dimethylpurin-6-one
SMILESCC[C@@H](CO)Nc1nc2nc(C)n(Cc3ccccc3)c2c(=O)n1C
InChIInChI=1S/C18H23N5O2/c1-4-14(11-24)20-18-21-16-15(17(25)22(18)3)23(12(2)19-16)10-13-8-6-5-7-9-13/h5-9,14,24H,4,10-11H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKeyFNQDMLMIRYCTNP-AWEZNQCLSA-N
XLogP1.67
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-2-[[(2S)-1-hydroxybutan-2-yl]amino]-1,8-dimethylpurin-6-one?
The IUPAC name of 7-benzyl-2-[[(2S)-1-hydroxybutan-2-yl]amino]-1,8-dimethylpurin-6-one (CID 70094912) is 7-benzyl-2-[[(2S)-1-hydroxybutan-2-yl]amino]-1,8-dimethylpurin-6-one.
What is the SMILES notation for 7-benzyl-2-[[(2S)-1-hydroxybutan-2-yl]amino]-1,8-dimethylpurin-6-one?
The canonical SMILES for 7-benzyl-2-[[(2S)-1-hydroxybutan-2-yl]amino]-1,8-dimethylpurin-6-one is CC[C@@H](CO)Nc1nc2nc(C)n(Cc3ccccc3)c2c(=O)n1C.
What is the InChIKey of 7-benzyl-2-[[(2S)-1-hydroxybutan-2-yl]amino]-1,8-dimethylpurin-6-one?
The InChIKey is FNQDMLMIRYCTNP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-4-14(11-24)20-18-21-16-15(17(25)22(18)3)23(12(2)19-16)10-13-8-6-5-7-9-13/h5-9,14,24H,4,10-11H2,1-3H3,(H,20,21)/t14-/m0/s1.
What are the key properties of 7-benzyl-2-[[(2S)-1-hydroxybutan-2-yl]amino]-1,8-dimethylpurin-6-one?
7-benzyl-2-[[(2S)-1-hydroxybutan-2-yl]amino]-1,8-dimethylpurin-6-one has a molecular weight of 341.42 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-2-[[(2S)-1-hydroxybutan-2-yl]amino]-1,8-dimethylpurin-6-one is sourced from PubChem (CID 70094912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).