7-[(2R)-2-hydroxy-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione

C15H23N6O3+ — CID 6924207

IUPAC7-[(2R)-2-hydroxy-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C[C@H](O)CNC2=[N+](C)CCC2)n(C)c1=O
InChIInChI=1S/C15H22N6O3/c1-18-6-4-5-11(18)16-7-10(22)8-21-9-17-13-12(21)14(23)20(3)15(24)19(13)2/h9-10,22H,4-8H2,1-3H3/p+1/t10-/m1/s1
InChIKeyHJTLBODHMJHPRE-SNVBAGLBSA-O
MW335.39 g/mol
LogP-1.78
Rot. Bonds4

About 7-[(2R)-2-hydroxy-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione

7-[(2R)-2-hydroxy-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 6924207) has the molecular formula C15H23N6O3+ and a molecular weight of 335.39 g/mol. Its IUPAC name is 7-[(2R)-2-hydroxy-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2R)-2-hydroxy-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
PubChem CID6924207
Molecular FormulaC15H23N6O3+
Molecular Weight335.39 g/mol
Exact Mass335.18
IUPAC Name7-[(2R)-2-hydroxy-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C[C@H](O)CNC2=[N+](C)CCC2)n(C)c1=O
InChIInChI=1S/C15H22N6O3/c1-18-6-4-5-11(18)16-7-10(22)8-21-9-17-13-12(21)14(23)20(3)15(24)19(13)2/h9-10,22H,4-8H2,1-3H3/p+1/t10-/m1/s1
InChIKeyHJTLBODHMJHPRE-SNVBAGLBSA-O
XLogP-1.78
TPSA97.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 5-1.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-7-[2-[(1-methyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)amino]ethyl]purine-2,6-dione
CID 6924214
7-[2-hydroxy-3-(naphthalen-1-ylamino)propyl]-1,3-dimethylpurine-2,6-dione
CID 23964093
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide
CID 602117
7-[3-(3,4-dimethylanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3439981
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69348830
7-[(2S)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-1,3-dimethylpurine-2,6-dione
CID 6933232
7-[(2R)-3-(3-chloroanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 1084991
7-[3-[3,4-dihydro-2H-pyrrol-5-yl(methyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3062550
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 6924084
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
7-[3-(4,5-diphenylimidazol-1-yl)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3435586
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid
CID 54398406

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-hydroxy-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2R)-2-hydroxy-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione (CID 6924207) is 7-[(2R)-2-hydroxy-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2R)-2-hydroxy-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2R)-2-hydroxy-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2C[C@H](O)CNC2=[N+](C)CCC2)n(C)c1=O.
What is the InChIKey of 7-[(2R)-2-hydroxy-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is HJTLBODHMJHPRE-SNVBAGLBSA-O. The full InChI is InChI=1S/C15H22N6O3/c1-18-6-4-5-11(18)16-7-10(22)8-21-9-17-13-12(21)14(23)20(3)15(24)19(13)2/h9-10,22H,4-8H2,1-3H3/p+1/t10-/m1/s1.
What are the key properties of 7-[(2R)-2-hydroxy-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione?
7-[(2R)-2-hydroxy-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 335.39 g/mol, XLogP of -1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-hydroxy-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 6924207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).