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

C14H24N5O2+ — CID 75118018

IUPAC1-ethyl-3,7-dimethyl-8-(pentylamino)-5H-purin-7-ium-2,6-dione
SMILESCCCCCNC1=[N+](C)C2C(=O)N(CC)C(=O)N(C)C2=N1
InChIInChI=1S/C14H23N5O2/c1-5-7-8-9-15-13-16-11-10(17(13)3)12(20)19(6-2)14(21)18(11)4/h10H,5-9H2,1-4H3/p+1
InChIKeyUHQPYNAVLSTYIV-UHFFFAOYSA-O
MW294.38 g/mol
LogP0.46
Rot. Bonds5

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

1-ethyl-3,7-dimethyl-8-(pentylamino)-5H-purin-7-ium-2,6-dione (PubChem CID 75118018) has the molecular formula C14H24N5O2+ and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-ethyl-3,7-dimethyl-8-(pentylamino)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1-ethyl-3,7-dimethyl-8-(pentylamino)-5H-purin-7-ium-2,6-dione
PubChem CID75118018
Molecular FormulaC14H24N5O2+
Molecular Weight294.38 g/mol
Exact Mass294.19
IUPAC Name1-ethyl-3,7-dimethyl-8-(pentylamino)-5H-purin-7-ium-2,6-dione
SMILESCCCCCNC1=[N+](C)C2C(=O)N(CC)C(=O)N(C)C2=N1
InChIInChI=1S/C14H23N5O2/c1-5-7-8-9-15-13-16-11-10(17(13)3)12(20)19(6-2)14(21)18(11)4/h10H,5-9H2,1-4H3/p+1
InChIKeyUHQPYNAVLSTYIV-UHFFFAOYSA-O
XLogP0.46
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
(3S)-3-amino-6-(1-aminoethylideneamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide
CID 11729620
1-methyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 526707
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269336
(2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269379
(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide
CID 139269453
2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269498
2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269499
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269525
5,7-dihydro-1H-purine-2,6,8(9H)-trione
CID 24771781
3-methyl-7-propan-2-yl-8-sulfanylidene-5H-purine-2,6-dione
CID 24869251
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)pentyl]carbamate
CID 134849543

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,7-dimethyl-8-(pentylamino)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1-ethyl-3,7-dimethyl-8-(pentylamino)-5H-purin-7-ium-2,6-dione (CID 75118018) is 1-ethyl-3,7-dimethyl-8-(pentylamino)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1-ethyl-3,7-dimethyl-8-(pentylamino)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1-ethyl-3,7-dimethyl-8-(pentylamino)-5H-purin-7-ium-2,6-dione is CCCCCNC1=[N+](C)C2C(=O)N(CC)C(=O)N(C)C2=N1.
What is the InChIKey of 1-ethyl-3,7-dimethyl-8-(pentylamino)-5H-purin-7-ium-2,6-dione?
The InChIKey is UHQPYNAVLSTYIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H23N5O2/c1-5-7-8-9-15-13-16-11-10(17(13)3)12(20)19(6-2)14(21)18(11)4/h10H,5-9H2,1-4H3/p+1.
What are the key properties of 1-ethyl-3,7-dimethyl-8-(pentylamino)-5H-purin-7-ium-2,6-dione?
1-ethyl-3,7-dimethyl-8-(pentylamino)-5H-purin-7-ium-2,6-dione has a molecular weight of 294.38 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,7-dimethyl-8-(pentylamino)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 75118018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).