7-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-1,3-dimethylpurine-2,6-dione;7-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[8-(2-pyridin-3-ylpyrrolidin-1-yl)octyl]purine-2,6-dione

C58H74N22O10 — CID 158387533

IUPAC7-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-1,3-dimethylpurine-2,6-dione;7-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[8-(2-pyridin-3-ylpyrrolidin-1-yl)octyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCCCCCCCN2CCCC2c2cccnc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CCCCn2cnc3c2c(=O)n(C)c(=O)n3C)n(C)c1=O.Cn1c(=O)c2c(ncn2CCn2cnc3c2c(=O)n(C)c(=O)n3C)n(C)c1=O
InChIInChI=1S/C24H34N6O2.C18H22N8O4.C16H18N8O4/c1-27-22-21(23(31)28(2)24(27)32)30(18-26-22)15-8-6-4-3-5-7-14-29-16-10-12-20(29)19-11-9-13-25-17-19;1-21-13-11(15(27)23(3)17(21)29)25(9-19-13)7-5-6-8-26-10-20-14-12(26)16(28)24(4)18(30)22(14)2;1-19-11-9(13(25)21(3)15(19)27)23(7-17-11)5-6-24-8-18-12-10(24)14(26)22(4)16(28)20(12)2/h9,11,13,17-18,20H,3-8,10,12,14-16H2,1-2H3;9-10H,5-8H2,1-4H3;7-8H,5-6H2,1-4H3
InChIKeyGWNUGNALMWEXEF-UHFFFAOYSA-N
MW1239.37 g/mol
LogP-0.45
Rot. Bonds18

About 7-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-1,3-dimethylpurine-2,6-dione;7-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[8-(2-pyridin-3-ylpyrrolidin-1-yl)octyl]purine-2,6-dione

7-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-1,3-dimethylpurine-2,6-dione;7-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[8-(2-pyridin-3-ylpyrrolidin-1-yl)octyl]purine-2,6-dione (PubChem CID 158387533) has the molecular formula C58H74N22O10 and a molecular weight of 1239.37 g/mol. Its IUPAC name is 7-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-1,3-dimethylpurine-2,6-dione;7-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[8-(2-pyridin-3-ylpyrrolidin-1-yl)octyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-1,3-dimethylpurine-2,6-dione;7-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[8-(2-pyridin-3-ylpyrrolidin-1-yl)octyl]purine-2,6-dione
PubChem CID158387533
Molecular FormulaC58H74N22O10
Molecular Weight1239.37 g/mol
Exact Mass1238.60
IUPAC Name7-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-1,3-dimethylpurine-2,6-dione;7-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[8-(2-pyridin-3-ylpyrrolidin-1-yl)octyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCCCCCCCN2CCCC2c2cccnc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CCCCn2cnc3c2c(=O)n(C)c(=O)n3C)n(C)c1=O.Cn1c(=O)c2c(ncn2CCn2cnc3c2c(=O)n(C)c(=O)n3C)n(C)c1=O
InChIInChI=1S/C24H34N6O2.C18H22N8O4.C16H18N8O4/c1-27-22-21(23(31)28(2)24(27)32)30(18-26-22)15-8-6-4-3-5-7-14-29-16-10-12-20(29)19-11-9-13-25-17-19;1-21-13-11(15(27)23(3)17(21)29)25(9-19-13)7-5-6-8-26-10-20-14-12(26)16(28)24(4)18(30)22(14)2;1-19-11-9(13(25)21(3)15(19)27)23(7-17-11)5-6-24-8-18-12-10(24)14(26)22(4)16(28)20(12)2/h9,11,13,17-18,20H,3-8,10,12,14-16H2,1-2H3;9-10H,5-8H2,1-4H3;7-8H,5-6H2,1-4H3
InChIKeyGWNUGNALMWEXEF-UHFFFAOYSA-N
XLogP-0.45
TPSA325.23 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds18
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001239.37
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 7-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-1,3-dimethylpurine-2,6-dione;7-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[8-(2-pyridin-3-ylpyrrolidin-1-yl)octyl]purine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-1,3-dimethylpurine-2,6-dione;7-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[8-(2-pyridin-3-ylpyrrolidin-1-yl)octyl]purine-2,6-dione?
The IUPAC name of 7-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-1,3-dimethylpurine-2,6-dione;7-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[8-(2-pyridin-3-ylpyrrolidin-1-yl)octyl]purine-2,6-dione (CID 158387533) is 7-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-1,3-dimethylpurine-2,6-dione;7-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[8-(2-pyridin-3-ylpyrrolidin-1-yl)octyl]purine-2,6-dione.
What is the SMILES notation for 7-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-1,3-dimethylpurine-2,6-dione;7-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[8-(2-pyridin-3-ylpyrrolidin-1-yl)octyl]purine-2,6-dione?
The canonical SMILES for 7-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-1,3-dimethylpurine-2,6-dione;7-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[8-(2-pyridin-3-ylpyrrolidin-1-yl)octyl]purine-2,6-dione is Cn1c(=O)c2c(ncn2CCCCCCCCN2CCCC2c2cccnc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CCCCn2cnc3c2c(=O)n(C)c(=O)n3C)n(C)c1=O.Cn1c(=O)c2c(ncn2CCn2cnc3c2c(=O)n(C)c(=O)n3C)n(C)c1=O.
What is the InChIKey of 7-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-1,3-dimethylpurine-2,6-dione;7-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[8-(2-pyridin-3-ylpyrrolidin-1-yl)octyl]purine-2,6-dione?
The InChIKey is GWNUGNALMWEXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O2.C18H22N8O4.C16H18N8O4/c1-27-22-21(23(31)28(2)24(27)32)30(18-26-22)15-8-6-4-3-5-7-14-29-16-10-12-20(29)19-11-9-13-25-17-19;1-21-13-11(15(27)23(3)17(21)29)25(9-19-13)7-5-6-8-26-10-20-14-12(26)16(28)24(4)18(30)22(14)2;1-19-11-9(13(25)21(3)15(19)27)23(7-17-11)5-6-24-8-18-12-10(24)14(26)22(4)16(28)20(12)2/h9,11,13,17-18,20H,3-8,10,12,14-16H2,1-2H3;9-10H,5-8H2,1-4H3;7-8H,5-6H2,1-4H3.
What are the key properties of 7-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-1,3-dimethylpurine-2,6-dione;7-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[8-(2-pyridin-3-ylpyrrolidin-1-yl)octyl]purine-2,6-dione?
7-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-1,3-dimethylpurine-2,6-dione;7-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[8-(2-pyridin-3-ylpyrrolidin-1-yl)octyl]purine-2,6-dione has a molecular weight of 1239.37 g/mol, XLogP of -0.45, 18 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-1,3-dimethylpurine-2,6-dione;7-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[8-(2-pyridin-3-ylpyrrolidin-1-yl)octyl]purine-2,6-dione is sourced from PubChem (CID 158387533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).