7-[2-hydroxy-3-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-1,3-dimethylpurine-2,6-dione chloride

C21H27ClN6O4 — CID 171153837

IUPAC7-[2-hydroxy-3-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-1,3-dimethylpurine-2,6-dione chloride
SMILESCn1c(=O)c2c(ncn2CC(O)C[NH+]2CC3CC(C2)c2cccc(=O)n2C3)n(C)c1=O.[Cl-]
InChIInChI=1S/C21H26N6O4.ClH/c1-23-19-18(20(30)24(2)21(23)31)26(12-22-19)11-15(28)10-25-7-13-6-14(9-25)16-4-3-5-17(29)27(16)8-13;/h3-5,12-15,28H,6-11H2,1-2H3;1H
InChIKeySGJYTTHUHJHFSF-UHFFFAOYSA-N
MW462.94 g/mol
LogP-5.34
Rot. Bonds4

About 7-[2-hydroxy-3-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-1,3-dimethylpurine-2,6-dione chloride

7-[2-hydroxy-3-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-1,3-dimethylpurine-2,6-dione chloride (PubChem CID 171153837) has the molecular formula C21H27ClN6O4 and a molecular weight of 462.94 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-1,3-dimethylpurine-2,6-dione chloride.

Molecular Properties

Compound Name7-[2-hydroxy-3-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-1,3-dimethylpurine-2,6-dione chloride
PubChem CID171153837
Molecular FormulaC21H27ClN6O4
Molecular Weight462.94 g/mol
Exact Mass462.18
IUPAC Name7-[2-hydroxy-3-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-1,3-dimethylpurine-2,6-dione chloride
SMILESCn1c(=O)c2c(ncn2CC(O)C[NH+]2CC3CC(C2)c2cccc(=O)n2C3)n(C)c1=O.[Cl-]
InChIInChI=1S/C21H26N6O4.ClH/c1-23-19-18(20(30)24(2)21(23)31)26(12-22-19)11-15(28)10-25-7-13-6-14(9-25)16-4-3-5-17(29)27(16)8-13;/h3-5,12-15,28H,6-11H2,1-2H3;1H
InChIKeySGJYTTHUHJHFSF-UHFFFAOYSA-N
XLogP-5.34
TPSA108.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 5-5.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[2-hydroxy-3-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-1,3-dimethylpurine-2,6-dione chloride with MolForge

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Related Compounds

(1R,9S)-11-(3-amino-2-hydroxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride
CID 44655046
7-[(2S)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-1,3-dimethylpurine-2,6-dione
CID 6933232
(1R,9S)-11-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135640896
[1-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-phenoxypropan-2-yl] 2-methylpropanoate
CID 4216951
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 6924084
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69348830
7-[(2R)-3-(3-chloroanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 1084991
7-[3-(4,5-diphenylimidazol-1-yl)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3435586
7-[2-hydroxy-3-(naphthalen-1-ylamino)propyl]-1,3-dimethylpurine-2,6-dione
CID 23964093
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid
CID 54398406
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide
CID 602117
[(2R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-bis(prop-2-enyl)azanium
CID 6933242

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-1,3-dimethylpurine-2,6-dione chloride?
The IUPAC name of 7-[2-hydroxy-3-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-1,3-dimethylpurine-2,6-dione chloride (CID 171153837) is 7-[2-hydroxy-3-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-1,3-dimethylpurine-2,6-dione chloride.
What is the SMILES notation for 7-[2-hydroxy-3-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-1,3-dimethylpurine-2,6-dione chloride?
The canonical SMILES for 7-[2-hydroxy-3-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-1,3-dimethylpurine-2,6-dione chloride is Cn1c(=O)c2c(ncn2CC(O)C[NH+]2CC3CC(C2)c2cccc(=O)n2C3)n(C)c1=O.[Cl-].
What is the InChIKey of 7-[2-hydroxy-3-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-1,3-dimethylpurine-2,6-dione chloride?
The InChIKey is SGJYTTHUHJHFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4.ClH/c1-23-19-18(20(30)24(2)21(23)31)26(12-22-19)11-15(28)10-25-7-13-6-14(9-25)16-4-3-5-17(29)27(16)8-13;/h3-5,12-15,28H,6-11H2,1-2H3;1H.
What are the key properties of 7-[2-hydroxy-3-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-1,3-dimethylpurine-2,6-dione chloride?
7-[2-hydroxy-3-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-1,3-dimethylpurine-2,6-dione chloride has a molecular weight of 462.94 g/mol, XLogP of -5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-1,3-dimethylpurine-2,6-dione chloride is sourced from PubChem (CID 171153837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).