1,3-dimethyl-7-(2-methylpropyl)-8-(3-propan-2-yloxypropylamino)-5H-purin-7-ium-2,6-dione

C17H30N5O3+ — CID 73327311

IUPAC1,3-dimethyl-7-(2-methylpropyl)-8-(3-propan-2-yloxypropylamino)-5H-purin-7-ium-2,6-dione
SMILESCC(C)C[N+]1=C(NCCCOC(C)C)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C17H29N5O3/c1-11(2)10-22-13-14(20(5)17(24)21(6)15(13)23)19-16(22)18-8-7-9-25-12(3)4/h11-13H,7-10H2,1-6H3/p+1
InChIKeyIZFQFCAMECOZLM-UHFFFAOYSA-O
MW352.46 g/mol
LogP0.72
Rot. Bonds7

About 1,3-dimethyl-7-(2-methylpropyl)-8-(3-propan-2-yloxypropylamino)-5H-purin-7-ium-2,6-dione

1,3-dimethyl-7-(2-methylpropyl)-8-(3-propan-2-yloxypropylamino)-5H-purin-7-ium-2,6-dione (PubChem CID 73327311) has the molecular formula C17H30N5O3+ and a molecular weight of 352.46 g/mol. Its IUPAC name is 1,3-dimethyl-7-(2-methylpropyl)-8-(3-propan-2-yloxypropylamino)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(2-methylpropyl)-8-(3-propan-2-yloxypropylamino)-5H-purin-7-ium-2,6-dione
PubChem CID73327311
Molecular FormulaC17H30N5O3+
Molecular Weight352.46 g/mol
Exact Mass352.23
IUPAC Name1,3-dimethyl-7-(2-methylpropyl)-8-(3-propan-2-yloxypropylamino)-5H-purin-7-ium-2,6-dione
SMILESCC(C)C[N+]1=C(NCCCOC(C)C)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C17H29N5O3/c1-11(2)10-22-13-14(20(5)17(24)21(6)15(13)23)19-16(22)18-8-7-9-25-12(3)4/h11-13H,7-10H2,1-6H3/p+1
InChIKeyIZFQFCAMECOZLM-UHFFFAOYSA-O
XLogP0.72
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(2-methylpropyl)-8-(3-propan-2-yloxypropylamino)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(2-methylpropyl)-8-(3-propan-2-yloxypropylamino)-5H-purin-7-ium-2,6-dione (CID 73327311) is 1,3-dimethyl-7-(2-methylpropyl)-8-(3-propan-2-yloxypropylamino)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(2-methylpropyl)-8-(3-propan-2-yloxypropylamino)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(2-methylpropyl)-8-(3-propan-2-yloxypropylamino)-5H-purin-7-ium-2,6-dione is CC(C)C[N+]1=C(NCCCOC(C)C)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 1,3-dimethyl-7-(2-methylpropyl)-8-(3-propan-2-yloxypropylamino)-5H-purin-7-ium-2,6-dione?
The InChIKey is IZFQFCAMECOZLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H29N5O3/c1-11(2)10-22-13-14(20(5)17(24)21(6)15(13)23)19-16(22)18-8-7-9-25-12(3)4/h11-13H,7-10H2,1-6H3/p+1.
What are the key properties of 1,3-dimethyl-7-(2-methylpropyl)-8-(3-propan-2-yloxypropylamino)-5H-purin-7-ium-2,6-dione?
1,3-dimethyl-7-(2-methylpropyl)-8-(3-propan-2-yloxypropylamino)-5H-purin-7-ium-2,6-dione has a molecular weight of 352.46 g/mol, XLogP of 0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(2-methylpropyl)-8-(3-propan-2-yloxypropylamino)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73327311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).