1,7-bis[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methylpurine-2,6-dione

C32H52N6O4 — CID 15390921

IUPAC1,7-bis[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methylpurine-2,6-dione
SMILESCCN(CC)CC#CC(C)(O)CCCCn1c(=O)c2c(ncn2CCCCC(C)(O)C#CCN(CC)CC)n(C)c1=O
InChIInChI=1S/C32H52N6O4/c1-8-35(9-2)22-16-20-31(5,41)18-12-14-24-37-26-33-28-27(37)29(39)38(30(40)34(28)7)25-15-13-19-32(6,42)21-17-23-36(10-3)11-4/h26,41-42H,8-15,18-19,22-25H2,1-7H3
InChIKeyUQOAVGNCQUWPBG-UHFFFAOYSA-N
MW584.81 g/mol
LogP2.43
Rot. Bonds16

About 1,7-bis[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methylpurine-2,6-dione

1,7-bis[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methylpurine-2,6-dione (PubChem CID 15390921) has the molecular formula C32H52N6O4 and a molecular weight of 584.81 g/mol. Its IUPAC name is 1,7-bis[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name1,7-bis[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methylpurine-2,6-dione
PubChem CID15390921
Molecular FormulaC32H52N6O4
Molecular Weight584.81 g/mol
Exact Mass584.41
IUPAC Name1,7-bis[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methylpurine-2,6-dione
SMILESCCN(CC)CC#CC(C)(O)CCCCn1c(=O)c2c(ncn2CCCCC(C)(O)C#CCN(CC)CC)n(C)c1=O
InChIInChI=1S/C32H52N6O4/c1-8-35(9-2)22-16-20-31(5,41)18-12-14-24-37-26-33-28-27(37)29(39)38(30(40)34(28)7)25-15-13-19-32(6,42)21-17-23-36(10-3)11-4/h26,41-42H,8-15,18-19,22-25H2,1-7H3
InChIKeyUQOAVGNCQUWPBG-UHFFFAOYSA-N
XLogP2.43
TPSA108.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.81
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1,7-bis[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methylpurine-2,6-dione with MolForge

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Related Compounds

7-[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methyl-1-propylpurine-2,6-dione
CID 15390920
3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione
CID 10500610
1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione
CID 54078055
1,3-dibutyl-7-(3-hydroxypropyl)purine-2,6-dione
CID 57299123
1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 153085871
ethyl 2-ethyl-5-[7-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate
CID 130301277
1-butyl-7-(ethoxymethyl)-3-methylpurine-2,6-dione;7-(ethoxymethyl)-1-hexyl-3-methylpurine-2,6-dione;7-(ethoxymethyl)-1-(5-hydroxy-5-methylhexyl)-3-methylpurine-2,6-dione;7-(ethoxymethyl)-3-methyl-1-(5-methylhexyl)purine-2,6-dione;7-(ethoxymethyl)-3-methyl-1-pentylpurine-2,6-dione;7-(ethoxymethyl)-3-methyl-1-propylpurine-2,6-dione
CID 160957561
diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]-2-undecylpropanedioate
CID 18975572
2-[7-[3-(diethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride
CID 52993646
7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 28328
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
1,3-diethyl-7-(10-hydroxydecyl)purine-2,6-dione
CID 67820183

Frequently Asked Questions

What is the IUPAC name of 1,7-bis[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methylpurine-2,6-dione?
The IUPAC name of 1,7-bis[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methylpurine-2,6-dione (CID 15390921) is 1,7-bis[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 1,7-bis[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 1,7-bis[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methylpurine-2,6-dione is CCN(CC)CC#CC(C)(O)CCCCn1c(=O)c2c(ncn2CCCCC(C)(O)C#CCN(CC)CC)n(C)c1=O.
What is the InChIKey of 1,7-bis[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methylpurine-2,6-dione?
The InChIKey is UQOAVGNCQUWPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N6O4/c1-8-35(9-2)22-16-20-31(5,41)18-12-14-24-37-26-33-28-27(37)29(39)38(30(40)34(28)7)25-15-13-19-32(6,42)21-17-23-36(10-3)11-4/h26,41-42H,8-15,18-19,22-25H2,1-7H3.
What are the key properties of 1,7-bis[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methylpurine-2,6-dione?
1,7-bis[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methylpurine-2,6-dione has a molecular weight of 584.81 g/mol, XLogP of 2.43, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 15390921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).