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

C86H136N24O19 — CID 160957561

IUPAC1-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
SMILESCCCCCCn1c(=O)c2c(ncn2COCC)n(C)c1=O.CCCCCn1c(=O)c2c(ncn2COCC)n(C)c1=O.CCCCn1c(=O)c2c(ncn2COCC)n(C)c1=O.CCCn1c(=O)c2c(ncn2COCC)n(C)c1=O.CCOCn1cnc2c1c(=O)n(CCCCC(C)(C)O)c(=O)n2C.CCOCn1cnc2c1c(=O)n(CCCCC(C)C)c(=O)n2C
InChIInChI=1S/C16H26N4O4.C16H26N4O3.C15H24N4O3.C14H22N4O3.C13H20N4O3.C12H18N4O3/c1-5-24-11-19-10-17-13-12(19)14(21)20(15(22)18(13)4)9-7-6-8-16(2,3)23;1-5-23-11-19-10-17-14-13(19)15(21)20(16(22)18(14)4)9-7-6-8-12(2)3;1-4-6-7-8-9-19-14(20)12-13(17(3)15(19)21)16-10-18(12)11-22-5-2;1-4-6-7-8-18-13(19)11-12(16(3)14(18)20)15-9-17(11)10-21-5-2;1-4-6-7-17-12(18)10-11(15(3)13(17)19)14-8-16(10)9-20-5-2;1-4-6-16-11(17)9-10(14(3)12(16)18)13-7-15(9)8-19-5-2/h10,23H,5-9,11H2,1-4H3;10,12H,5-9,11H2,1-4H3;10H,4-9,11H2,1-3H3;9H,4-8,10H2,1-3H3;8H,4-7,9H2,1-3H3;7H,4-6,8H2,1-3H3
InChIKeySWOZAEMWNNVQFW-UHFFFAOYSA-N
MW1810.18 g/mol
LogP6.09
Rot. Bonds42

About 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

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 (PubChem CID 160957561) has the molecular formula C86H136N24O19 and a molecular weight of 1810.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID160957561
Molecular FormulaC86H136N24O19
Molecular Weight1810.18 g/mol
Exact Mass1809.04
IUPAC Name1-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
SMILESCCCCCCn1c(=O)c2c(ncn2COCC)n(C)c1=O.CCCCCn1c(=O)c2c(ncn2COCC)n(C)c1=O.CCCCn1c(=O)c2c(ncn2COCC)n(C)c1=O.CCCn1c(=O)c2c(ncn2COCC)n(C)c1=O.CCOCn1cnc2c1c(=O)n(CCCCC(C)(C)O)c(=O)n2C.CCOCn1cnc2c1c(=O)n(CCCCC(C)C)c(=O)n2C
InChIInChI=1S/C16H26N4O4.C16H26N4O3.C15H24N4O3.C14H22N4O3.C13H20N4O3.C12H18N4O3/c1-5-24-11-19-10-17-13-12(19)14(21)20(15(22)18(13)4)9-7-6-8-16(2,3)23;1-5-23-11-19-10-17-14-13(19)15(21)20(16(22)18(14)4)9-7-6-8-12(2)3;1-4-6-7-8-9-19-14(20)12-13(17(3)15(19)21)16-10-18(12)11-22-5-2;1-4-6-7-8-18-13(19)11-12(16(3)14(18)20)15-9-17(11)10-21-5-2;1-4-6-7-17-12(18)10-11(15(3)13(17)19)14-8-16(10)9-20-5-2;1-4-6-16-11(17)9-10(14(3)12(16)18)13-7-15(9)8-19-5-2/h10,23H,5-9,11H2,1-4H3;10,12H,5-9,11H2,1-4H3;10H,4-9,11H2,1-3H3;9H,4-8,10H2,1-3H3;8H,4-7,9H2,1-3H3;7H,4-6,8H2,1-3H3
InChIKeySWOZAEMWNNVQFW-UHFFFAOYSA-N
XLogP6.09
TPSA446.53 Ų
H-Bond Donors1
H-Bond Acceptors43
Rotatable Bonds42
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001810.18
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

ethyl 5-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate
CID 151846663
1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione
CID 54078055
azanium 4-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]butoxy-oxido-oxophosphanium
CID 67653410
diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]-2-undecylpropanedioate
CID 18975572
ethyl 2-ethyl-5-[7-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate
CID 130301277
1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione
CID 20601395
1-[4-[bis(1-phenylpropan-2-yloxy)phosphoryl]butyl]-7-(ethoxymethyl)-3-methylpurine-2,6-dione
CID 19689141
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925
7-[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methyl-1-propylpurine-2,6-dione
CID 15390920
7-(4-diethoxyphosphorylbutyl)-3-methyl-1-(3-methylbutyl)purine-2,6-dione
CID 22446280
N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-hexylacetamide
CID 18975568
1-[13-hydroxy-14-(octylamino)tetradecyl]-3,7-dimethylpurine-2,6-dione
CID 18944960

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCn1c(=O)c2c(ncn2COCC)n(C)c1=O.CCCCCn1c(=O)c2c(ncn2COCC)n(C)c1=O.CCCCn1c(=O)c2c(ncn2COCC)n(C)c1=O.CCCn1c(=O)c2c(ncn2COCC)n(C)c1=O.CCOCn1cnc2c1c(=O)n(CCCCC(C)(C)O)c(=O)n2C.CCOCn1cnc2c1c(=O)n(CCCCC(C)C)c(=O)n2C.
What is the InChIKey of 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?
The InChIKey is SWOZAEMWNNVQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4.C16H26N4O3.C15H24N4O3.C14H22N4O3.C13H20N4O3.C12H18N4O3/c1-5-24-11-19-10-17-13-12(19)14(21)20(15(22)18(13)4)9-7-6-8-16(2,3)23;1-5-23-11-19-10-17-14-13(19)15(21)20(16(22)18(14)4)9-7-6-8-12(2)3;1-4-6-7-8-9-19-14(20)12-13(17(3)15(19)21)16-10-18(12)11-22-5-2;1-4-6-7-8-18-13(19)11-12(16(3)14(18)20)15-9-17(11)10-21-5-2;1-4-6-7-17-12(18)10-11(15(3)13(17)19)14-8-16(10)9-20-5-2;1-4-6-16-11(17)9-10(14(3)12(16)18)13-7-15(9)8-19-5-2/h10,23H,5-9,11H2,1-4H3;10,12H,5-9,11H2,1-4H3;10H,4-9,11H2,1-3H3;9H,4-8,10H2,1-3H3;8H,4-7,9H2,1-3H3;7H,4-6,8H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 1810.18 g/mol, XLogP of 6.09, 42 rotatable bonds, 1 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160957561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).