8-(4-methylpiperazin-4-ium-1-yl)-1,7-dihydropurin-6-one

C10H15N6O+ — CID 135832656

IUPAC8-(4-methylpiperazin-4-ium-1-yl)-1,7-dihydropurin-6-one
SMILESC[NH+]1CCN(c2nc3nc[nH]c(=O)c3[nH]2)CC1
InChIInChI=1S/C10H14N6O/c1-15-2-4-16(5-3-15)10-13-7-8(14-10)11-6-12-9(7)17/h6H,2-5H2,1H3,(H2,11,12,13,14,17)/p+1
InChIKeyDVOUVWHIRJEKMA-UHFFFAOYSA-O
MW235.27 g/mol
LogP-2.02
Rot. Bonds1

About 8-(4-methylpiperazin-4-ium-1-yl)-1,7-dihydropurin-6-one

8-(4-methylpiperazin-4-ium-1-yl)-1,7-dihydropurin-6-one (PubChem CID 135832656) has the molecular formula C10H15N6O+ and a molecular weight of 235.27 g/mol. Its IUPAC name is 8-(4-methylpiperazin-4-ium-1-yl)-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name8-(4-methylpiperazin-4-ium-1-yl)-1,7-dihydropurin-6-one
PubChem CID135832656
Molecular FormulaC10H15N6O+
Molecular Weight235.27 g/mol
Exact Mass235.13
IUPAC Name8-(4-methylpiperazin-4-ium-1-yl)-1,7-dihydropurin-6-one
SMILESC[NH+]1CCN(c2nc3nc[nH]c(=O)c3[nH]2)CC1
InChIInChI=1S/C10H14N6O/c1-15-2-4-16(5-3-15)10-13-7-8(14-10)11-6-12-9(7)17/h6H,2-5H2,1H3,(H2,11,12,13,14,17)/p+1
InChIKeyDVOUVWHIRJEKMA-UHFFFAOYSA-O
XLogP-2.02
TPSA82.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 5-2.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methylpiperazin-4-ium-1-yl)-1,7-dihydropurin-6-one?
The IUPAC name of 8-(4-methylpiperazin-4-ium-1-yl)-1,7-dihydropurin-6-one (CID 135832656) is 8-(4-methylpiperazin-4-ium-1-yl)-1,7-dihydropurin-6-one.
What is the SMILES notation for 8-(4-methylpiperazin-4-ium-1-yl)-1,7-dihydropurin-6-one?
The canonical SMILES for 8-(4-methylpiperazin-4-ium-1-yl)-1,7-dihydropurin-6-one is C[NH+]1CCN(c2nc3nc[nH]c(=O)c3[nH]2)CC1.
What is the InChIKey of 8-(4-methylpiperazin-4-ium-1-yl)-1,7-dihydropurin-6-one?
The InChIKey is DVOUVWHIRJEKMA-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H14N6O/c1-15-2-4-16(5-3-15)10-13-7-8(14-10)11-6-12-9(7)17/h6H,2-5H2,1H3,(H2,11,12,13,14,17)/p+1.
What are the key properties of 8-(4-methylpiperazin-4-ium-1-yl)-1,7-dihydropurin-6-one?
8-(4-methylpiperazin-4-ium-1-yl)-1,7-dihydropurin-6-one has a molecular weight of 235.27 g/mol, XLogP of -2.02, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylpiperazin-4-ium-1-yl)-1,7-dihydropurin-6-one is sourced from PubChem (CID 135832656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).