3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-7,8-dihydro-5H-pyrazino[2,3-b]pyrazin-6-one

C14H15N5O3 — CID 66604040

IUPAC3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-7,8-dihydro-5H-pyrazino[2,3-b]pyrazin-6-one
SMILESCC(C)(O)c1ccc(-c2cnc3c(n2)NC(=O)CN3)c[n+]1[O-]
InChIInChI=1S/C14H15N5O3/c1-14(2,21)10-4-3-8(7-19(10)22)9-5-15-12-13(17-9)18-11(20)6-16-12/h3-5,7,21H,6H2,1-2H3,(H,15,16)(H,17,18,20)
InChIKeyDKDQHBKUUZDMKA-UHFFFAOYSA-N
MW301.31 g/mol
LogP0.37
Rot. Bonds2

About 3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-7,8-dihydro-5H-pyrazino[2,3-b]pyrazin-6-one

3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-7,8-dihydro-5H-pyrazino[2,3-b]pyrazin-6-one (PubChem CID 66604040) has the molecular formula C14H15N5O3 and a molecular weight of 301.31 g/mol. Its IUPAC name is 3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-7,8-dihydro-5H-pyrazino[2,3-b]pyrazin-6-one.

Molecular Properties

Compound Name3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-7,8-dihydro-5H-pyrazino[2,3-b]pyrazin-6-one
PubChem CID66604040
Molecular FormulaC14H15N5O3
Molecular Weight301.31 g/mol
Exact Mass301.12
IUPAC Name3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-7,8-dihydro-5H-pyrazino[2,3-b]pyrazin-6-one
SMILESCC(C)(O)c1ccc(-c2cnc3c(n2)NC(=O)CN3)c[n+]1[O-]
InChIInChI=1S/C14H15N5O3/c1-14(2,21)10-4-3-8(7-19(10)22)9-5-15-12-13(17-9)18-11(20)6-16-12/h3-5,7,21H,6H2,1-2H3,(H,15,16)(H,17,18,20)
InChIKeyDKDQHBKUUZDMKA-UHFFFAOYSA-N
XLogP0.37
TPSA114.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-7,8-dihydro-5H-pyrazino[2,3-b]pyrazin-6-one?
The IUPAC name of 3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-7,8-dihydro-5H-pyrazino[2,3-b]pyrazin-6-one (CID 66604040) is 3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-7,8-dihydro-5H-pyrazino[2,3-b]pyrazin-6-one.
What is the SMILES notation for 3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-7,8-dihydro-5H-pyrazino[2,3-b]pyrazin-6-one?
The canonical SMILES for 3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-7,8-dihydro-5H-pyrazino[2,3-b]pyrazin-6-one is CC(C)(O)c1ccc(-c2cnc3c(n2)NC(=O)CN3)c[n+]1[O-].
What is the InChIKey of 3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-7,8-dihydro-5H-pyrazino[2,3-b]pyrazin-6-one?
The InChIKey is DKDQHBKUUZDMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3/c1-14(2,21)10-4-3-8(7-19(10)22)9-5-15-12-13(17-9)18-11(20)6-16-12/h3-5,7,21H,6H2,1-2H3,(H,15,16)(H,17,18,20).
What are the key properties of 3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-7,8-dihydro-5H-pyrazino[2,3-b]pyrazin-6-one?
3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-7,8-dihydro-5H-pyrazino[2,3-b]pyrazin-6-one has a molecular weight of 301.31 g/mol, XLogP of 0.37, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-7,8-dihydro-5H-pyrazino[2,3-b]pyrazin-6-one is sourced from PubChem (CID 66604040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).