8-(3-imidazol-1-ylpropyl)-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione

C16H21N7O2 — CID 155540193

IUPAC8-(3-imidazol-1-ylpropyl)-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCN(CCCn2ccnc2)C3)n(C)c1=O
InChIInChI=1S/C16H21N7O2/c1-19-14-13(15(24)20(2)16(19)25)23-9-8-21(10-12(23)18-14)5-3-6-22-7-4-17-11-22/h4,7,11H,3,5-6,8-10H2,1-2H3
InChIKeyOGVPGWMXQKIVIK-UHFFFAOYSA-N
MW343.39 g/mol
LogP-0.46
Rot. Bonds4

About 8-(3-imidazol-1-ylpropyl)-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione

8-(3-imidazol-1-ylpropyl)-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione (PubChem CID 155540193) has the molecular formula C16H21N7O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 8-(3-imidazol-1-ylpropyl)-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione.

Molecular Properties

Compound Name8-(3-imidazol-1-ylpropyl)-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
PubChem CID155540193
Molecular FormulaC16H21N7O2
Molecular Weight343.39 g/mol
Exact Mass343.18
IUPAC Name8-(3-imidazol-1-ylpropyl)-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCN(CCCn2ccnc2)C3)n(C)c1=O
InChIInChI=1S/C16H21N7O2/c1-19-14-13(15(24)20(2)16(19)25)23-9-8-21(10-12(23)18-14)5-3-6-22-7-4-17-11-22/h4,7,11H,3,5-6,8-10H2,1-2H3
InChIKeyOGVPGWMXQKIVIK-UHFFFAOYSA-N
XLogP-0.46
TPSA82.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(3-imidazol-1-ylpropyl)-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
The IUPAC name of 8-(3-imidazol-1-ylpropyl)-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione (CID 155540193) is 8-(3-imidazol-1-ylpropyl)-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione.
What is the SMILES notation for 8-(3-imidazol-1-ylpropyl)-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
The canonical SMILES for 8-(3-imidazol-1-ylpropyl)-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione is Cn1c(=O)c2c(nc3n2CCN(CCCn2ccnc2)C3)n(C)c1=O.
What is the InChIKey of 8-(3-imidazol-1-ylpropyl)-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
The InChIKey is OGVPGWMXQKIVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O2/c1-19-14-13(15(24)20(2)16(19)25)23-9-8-21(10-12(23)18-14)5-3-6-22-7-4-17-11-22/h4,7,11H,3,5-6,8-10H2,1-2H3.
What are the key properties of 8-(3-imidazol-1-ylpropyl)-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
8-(3-imidazol-1-ylpropyl)-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione has a molecular weight of 343.39 g/mol, XLogP of -0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-imidazol-1-ylpropyl)-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione is sourced from PubChem (CID 155540193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).