7-hydroxy-1,3-dimethyl-6,7,8,10-tetrahydro-4aH-purino[8,7-c][1,4]oxazepin-5-ium-2,4-dione

C11H15N4O4+ — CID 75609057

IUPAC7-hydroxy-1,3-dimethyl-6,7,8,10-tetrahydro-4aH-purino[8,7-c][1,4]oxazepin-5-ium-2,4-dione
SMILESCN1C(=O)C2C(=NC3=[N+]2CC(O)COC3)N(C)C1=O
InChIInChI=1S/C11H15N4O4/c1-13-9-8(10(17)14(2)11(13)18)15-3-6(16)4-19-5-7(15)12-9/h6,8,16H,3-5H2,1-2H3/q+1
InChIKeyCQIKWBOXLBKESW-UHFFFAOYSA-N
MW267.26 g/mol
LogP-1.91
Rot. Bonds

About 7-hydroxy-1,3-dimethyl-6,7,8,10-tetrahydro-4aH-purino[8,7-c][1,4]oxazepin-5-ium-2,4-dione

7-hydroxy-1,3-dimethyl-6,7,8,10-tetrahydro-4aH-purino[8,7-c][1,4]oxazepin-5-ium-2,4-dione (PubChem CID 75609057) has the molecular formula C11H15N4O4+ and a molecular weight of 267.26 g/mol. Its IUPAC name is 7-hydroxy-1,3-dimethyl-6,7,8,10-tetrahydro-4aH-purino[8,7-c][1,4]oxazepin-5-ium-2,4-dione.

Molecular Properties

Compound Name7-hydroxy-1,3-dimethyl-6,7,8,10-tetrahydro-4aH-purino[8,7-c][1,4]oxazepin-5-ium-2,4-dione
PubChem CID75609057
Molecular FormulaC11H15N4O4+
Molecular Weight267.26 g/mol
Exact Mass267.11
IUPAC Name7-hydroxy-1,3-dimethyl-6,7,8,10-tetrahydro-4aH-purino[8,7-c][1,4]oxazepin-5-ium-2,4-dione
SMILESCN1C(=O)C2C(=NC3=[N+]2CC(O)COC3)N(C)C1=O
InChIInChI=1S/C11H15N4O4/c1-13-9-8(10(17)14(2)11(13)18)15-3-6(16)4-19-5-7(15)12-9/h6,8,16H,3-5H2,1-2H3/q+1
InChIKeyCQIKWBOXLBKESW-UHFFFAOYSA-N
XLogP-1.91
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 5-1.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-hydroxy-1,3-dimethyl-6,7,8,10-tetrahydro-4aH-purino[8,7-c][1,4]oxazepin-5-ium-2,4-dione with MolForge

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Related Compounds

7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73185868
7-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
CID 73326983
7-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73326984
7-(2,3-dihydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73753838
7-(2,3-dihydroxypropyl)-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74581004
7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 74688308
8-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purine-2,6-dione
CID 74688309
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(methylamino)-5H-purin-7-ium-2,6-dione
CID 74806807
7-[3-(diethylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 75608947
7-[2-hydroxy-3-(propan-2-ylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 75608951
7-[2-hydroxy-3-(2-hydroxyethylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 75608953
7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
CID 75608954

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-1,3-dimethyl-6,7,8,10-tetrahydro-4aH-purino[8,7-c][1,4]oxazepin-5-ium-2,4-dione?
The IUPAC name of 7-hydroxy-1,3-dimethyl-6,7,8,10-tetrahydro-4aH-purino[8,7-c][1,4]oxazepin-5-ium-2,4-dione (CID 75609057) is 7-hydroxy-1,3-dimethyl-6,7,8,10-tetrahydro-4aH-purino[8,7-c][1,4]oxazepin-5-ium-2,4-dione.
What is the SMILES notation for 7-hydroxy-1,3-dimethyl-6,7,8,10-tetrahydro-4aH-purino[8,7-c][1,4]oxazepin-5-ium-2,4-dione?
The canonical SMILES for 7-hydroxy-1,3-dimethyl-6,7,8,10-tetrahydro-4aH-purino[8,7-c][1,4]oxazepin-5-ium-2,4-dione is CN1C(=O)C2C(=NC3=[N+]2CC(O)COC3)N(C)C1=O.
What is the InChIKey of 7-hydroxy-1,3-dimethyl-6,7,8,10-tetrahydro-4aH-purino[8,7-c][1,4]oxazepin-5-ium-2,4-dione?
The InChIKey is CQIKWBOXLBKESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N4O4/c1-13-9-8(10(17)14(2)11(13)18)15-3-6(16)4-19-5-7(15)12-9/h6,8,16H,3-5H2,1-2H3/q+1.
What are the key properties of 7-hydroxy-1,3-dimethyl-6,7,8,10-tetrahydro-4aH-purino[8,7-c][1,4]oxazepin-5-ium-2,4-dione?
7-hydroxy-1,3-dimethyl-6,7,8,10-tetrahydro-4aH-purino[8,7-c][1,4]oxazepin-5-ium-2,4-dione has a molecular weight of 267.26 g/mol, XLogP of -1.91, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-1,3-dimethyl-6,7,8,10-tetrahydro-4aH-purino[8,7-c][1,4]oxazepin-5-ium-2,4-dione is sourced from PubChem (CID 75609057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).