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

C14H24N5O3+ — CID 73327308

IUPAC8-(3-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
SMILESCC(C)C[N+]1=C(NCCCO)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C14H23N5O3/c1-9(2)8-19-10-11(16-13(19)15-6-5-7-20)17(3)14(22)18(4)12(10)21/h9-10,20H,5-8H2,1-4H3/p+1
InChIKeyJEYLTAZZSBCMSI-UHFFFAOYSA-O
MW310.38 g/mol
LogP-0.71
Rot. Bonds5

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

8-(3-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione (PubChem CID 73327308) has the molecular formula C14H24N5O3+ and a molecular weight of 310.38 g/mol. Its IUPAC name is 8-(3-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-(3-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
PubChem CID73327308
Molecular FormulaC14H24N5O3+
Molecular Weight310.38 g/mol
Exact Mass310.19
IUPAC Name8-(3-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
SMILESCC(C)C[N+]1=C(NCCCO)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C14H23N5O3/c1-9(2)8-19-10-11(16-13(19)15-6-5-7-20)17(3)14(22)18(4)12(10)21/h9-10,20H,5-8H2,1-4H3/p+1
InChIKeyJEYLTAZZSBCMSI-UHFFFAOYSA-O
XLogP-0.71
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
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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Related Compounds

1,8-dimethyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 59525151
3-butyl-8-ethyl-1-methyl-5,7-dihydro-4H-purine-2,6-dione
CID 132198786
(4R,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 7786088
(4R,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 7786090
(4S,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 7786092
(4S,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 7786094
8-methyl-1,3-bis(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 9882161
(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)-(4-hydroxybutan-2-yl)azanium
CID 44510027
8-Ethyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 72738036
3,8-Dimethyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 72738039
8-Ethyl-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 72738040
7-ethyl-1,3-dimethyl-8-(pentylamino)-5H-purin-7-ium-2,6-dione
CID 73263291

Frequently Asked Questions

What is the IUPAC name of 8-(3-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-(3-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione (CID 73327308) is 8-(3-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-(3-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-(3-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione is CC(C)C[N+]1=C(NCCCO)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 8-(3-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is JEYLTAZZSBCMSI-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H23N5O3/c1-9(2)8-19-10-11(16-13(19)15-6-5-7-20)17(3)14(22)18(4)12(10)21/h9-10,20H,5-8H2,1-4H3/p+1.
What are the key properties of 8-(3-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione?
8-(3-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 310.38 g/mol, XLogP of -0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73327308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).