3,7-dimethyl-1-(4,4,6,6-tetraamino-5,6-dihydroxyhexyl)purine-2,6-dione

C13H24N8O4 — CID 123893125

IUPAC3,7-dimethyl-1-(4,4,6,6-tetraamino-5,6-dihydroxyhexyl)purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCC(N)(N)C(O)C(N)(N)O)c(=O)n2C
InChIInChI=1S/C13H24N8O4/c1-19-6-18-8-7(19)9(22)21(11(24)20(8)2)5-3-4-12(14,15)10(23)13(16,17)25/h6,10,23,25H,3-5,14-17H2,1-2H3
InChIKeyNNKOVVJAQPYEJJ-UHFFFAOYSA-N
MW356.39 g/mol
LogP-4.25
Rot. Bonds6

About 3,7-dimethyl-1-(4,4,6,6-tetraamino-5,6-dihydroxyhexyl)purine-2,6-dione

3,7-dimethyl-1-(4,4,6,6-tetraamino-5,6-dihydroxyhexyl)purine-2,6-dione (PubChem CID 123893125) has the molecular formula C13H24N8O4 and a molecular weight of 356.39 g/mol. Its IUPAC name is 3,7-dimethyl-1-(4,4,6,6-tetraamino-5,6-dihydroxyhexyl)purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-(4,4,6,6-tetraamino-5,6-dihydroxyhexyl)purine-2,6-dione
PubChem CID123893125
Molecular FormulaC13H24N8O4
Molecular Weight356.39 g/mol
Exact Mass356.19
IUPAC Name3,7-dimethyl-1-(4,4,6,6-tetraamino-5,6-dihydroxyhexyl)purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCC(N)(N)C(O)C(N)(N)O)c(=O)n2C
InChIInChI=1S/C13H24N8O4/c1-19-6-18-8-7(19)9(22)21(11(24)20(8)2)5-3-4-12(14,15)10(23)13(16,17)25/h6,10,23,25H,3-5,14-17H2,1-2H3
InChIKeyNNKOVVJAQPYEJJ-UHFFFAOYSA-N
XLogP-4.25
TPSA206.36 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500356.39
LogP ≤ 5-4.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3,7-dimethyl-1-(4,4,6,6-tetraamino-5,6-dihydroxyhexyl)purine-2,6-dione with MolForge

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Related Compounds

1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 153085871
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418
1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 154733528
1-[(4S)-7,8-dihydroxy-4,8-dimethylnonyl]-3,7-dimethylpurine-2,6-dione
CID 22941883
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925
diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]-2-undecylpropanedioate
CID 18975572
1-[2-(2-hydroxypropylamino)ethyl]-3,7-dimethylpurine-2,6-dione
CID 121279243
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
1-(2,3-dihydroxy-3,7-dimethyloctyl)-3,7-dimethylpurine-2,6-dione
CID 23295924
ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate
CID 10852312

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-(4,4,6,6-tetraamino-5,6-dihydroxyhexyl)purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-(4,4,6,6-tetraamino-5,6-dihydroxyhexyl)purine-2,6-dione (CID 123893125) is 3,7-dimethyl-1-(4,4,6,6-tetraamino-5,6-dihydroxyhexyl)purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-(4,4,6,6-tetraamino-5,6-dihydroxyhexyl)purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-(4,4,6,6-tetraamino-5,6-dihydroxyhexyl)purine-2,6-dione is Cn1cnc2c1c(=O)n(CCCC(N)(N)C(O)C(N)(N)O)c(=O)n2C.
What is the InChIKey of 3,7-dimethyl-1-(4,4,6,6-tetraamino-5,6-dihydroxyhexyl)purine-2,6-dione?
The InChIKey is NNKOVVJAQPYEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N8O4/c1-19-6-18-8-7(19)9(22)21(11(24)20(8)2)5-3-4-12(14,15)10(23)13(16,17)25/h6,10,23,25H,3-5,14-17H2,1-2H3.
What are the key properties of 3,7-dimethyl-1-(4,4,6,6-tetraamino-5,6-dihydroxyhexyl)purine-2,6-dione?
3,7-dimethyl-1-(4,4,6,6-tetraamino-5,6-dihydroxyhexyl)purine-2,6-dione has a molecular weight of 356.39 g/mol, XLogP of -4.25, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-(4,4,6,6-tetraamino-5,6-dihydroxyhexyl)purine-2,6-dione is sourced from PubChem (CID 123893125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).