2-amino-9-[2-oxo-2-(2-phenylimidazol-1-yl)ethyl]-1H-purin-6-one

C16H13N7O2 — CID 135666008

IUPAC2-amino-9-[2-oxo-2-(2-phenylimidazol-1-yl)ethyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CC(=O)n2ccnc2-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C16H13N7O2/c17-16-20-14-12(15(25)21-16)19-9-22(14)8-11(24)23-7-6-18-13(23)10-4-2-1-3-5-10/h1-7,9H,8H2,(H3,17,20,21,25)
InChIKeyPTYONRPZUICKHJ-UHFFFAOYSA-N
MW335.33 g/mol
LogP0.91
Rot. Bonds3

About 2-amino-9-[2-oxo-2-(2-phenylimidazol-1-yl)ethyl]-1H-purin-6-one

2-amino-9-[2-oxo-2-(2-phenylimidazol-1-yl)ethyl]-1H-purin-6-one (PubChem CID 135666008) has the molecular formula C16H13N7O2 and a molecular weight of 335.33 g/mol. Its IUPAC name is 2-amino-9-[2-oxo-2-(2-phenylimidazol-1-yl)ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-oxo-2-(2-phenylimidazol-1-yl)ethyl]-1H-purin-6-one
PubChem CID135666008
Molecular FormulaC16H13N7O2
Molecular Weight335.33 g/mol
Exact Mass335.11
IUPAC Name2-amino-9-[2-oxo-2-(2-phenylimidazol-1-yl)ethyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CC(=O)n2ccnc2-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C16H13N7O2/c17-16-20-14-12(15(25)21-16)19-9-22(14)8-11(24)23-7-6-18-13(23)10-4-2-1-3-5-10/h1-7,9H,8H2,(H3,17,20,21,25)
InChIKeyPTYONRPZUICKHJ-UHFFFAOYSA-N
XLogP0.91
TPSA124.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-[1-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl]-5-phenylpyrazol-3-yl]acetamide
CID 175139441
4-(2-amino-6-oxo-1H-purin-9-yl)but-2-ynyl benzoate
CID 135524551
2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415593
2-amino-9-[[(1S)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one
CID 135407739
2-amino-9-[(2-hydroxy-1-phenylethoxy)methyl]-1H-purin-6-one
CID 135749846
2-amino-9-[[(1R)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one
CID 135509415
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
2-amino-9-(2-pyridin-3-ylethyl)-1H-purin-6-one
CID 136934425
2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one
CID 175411910
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[(2S)-2-aminopropyl]amino]acetic acid
CID 137348200

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-oxo-2-(2-phenylimidazol-1-yl)ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-oxo-2-(2-phenylimidazol-1-yl)ethyl]-1H-purin-6-one (CID 135666008) is 2-amino-9-[2-oxo-2-(2-phenylimidazol-1-yl)ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-oxo-2-(2-phenylimidazol-1-yl)ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-oxo-2-(2-phenylimidazol-1-yl)ethyl]-1H-purin-6-one is Nc1nc2c(ncn2CC(=O)n2ccnc2-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[2-oxo-2-(2-phenylimidazol-1-yl)ethyl]-1H-purin-6-one?
The InChIKey is PTYONRPZUICKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N7O2/c17-16-20-14-12(15(25)21-16)19-9-22(14)8-11(24)23-7-6-18-13(23)10-4-2-1-3-5-10/h1-7,9H,8H2,(H3,17,20,21,25).
What are the key properties of 2-amino-9-[2-oxo-2-(2-phenylimidazol-1-yl)ethyl]-1H-purin-6-one?
2-amino-9-[2-oxo-2-(2-phenylimidazol-1-yl)ethyl]-1H-purin-6-one has a molecular weight of 335.33 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-oxo-2-(2-phenylimidazol-1-yl)ethyl]-1H-purin-6-one is sourced from PubChem (CID 135666008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).