1-(6-amino-2-butoxy-8-methoxypurin-9-yl)-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid

C19H28N6O5 — CID 140536676

IUPAC1-(6-amino-2-butoxy-8-methoxypurin-9-yl)-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid
SMILESCCCCOc1nc(N)c2nc(OC)n(N3CCC(C4CCCO4)C3C(=O)O)c2n1
InChIInChI=1S/C19H28N6O5/c1-3-4-9-30-18-22-15(20)13-16(23-18)25(19(21-13)28-2)24-8-7-11(14(24)17(26)27)12-6-5-10-29-12/h11-12,14H,3-10H2,1-2H3,(H,26,27)(H2,20,22,23)
InChIKeyZICWRYGGVMNFRS-UHFFFAOYSA-N
MW420.47 g/mol
LogP1.19
Rot. Bonds8

About 1-(6-amino-2-butoxy-8-methoxypurin-9-yl)-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid

1-(6-amino-2-butoxy-8-methoxypurin-9-yl)-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 140536676) has the molecular formula C19H28N6O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is 1-(6-amino-2-butoxy-8-methoxypurin-9-yl)-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(6-amino-2-butoxy-8-methoxypurin-9-yl)-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID140536676
Molecular FormulaC19H28N6O5
Molecular Weight420.47 g/mol
Exact Mass420.21
IUPAC Name1-(6-amino-2-butoxy-8-methoxypurin-9-yl)-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid
SMILESCCCCOc1nc(N)c2nc(OC)n(N3CCC(C4CCCO4)C3C(=O)O)c2n1
InChIInChI=1S/C19H28N6O5/c1-3-4-9-30-18-22-15(20)13-16(23-18)25(19(21-13)28-2)24-8-7-11(14(24)17(26)27)12-6-5-10-29-12/h11-12,14H,3-10H2,1-2H3,(H,26,27)(H2,20,22,23)
InChIKeyZICWRYGGVMNFRS-UHFFFAOYSA-N
XLogP1.19
TPSA137.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propyl-tert-butylcarbamic acid
CID 66781348
9-(4-bromobutyl)-2-butoxy-8-methoxypurin-6-amine
CID 23158511
2-butoxy-9-[6-(4-ethylpiperazin-1-yl)hexyl]-8-methoxypurin-6-amine
CID 58291076
2-butoxy-9-[5-(4-ethylpiperazin-1-yl)pentyl]-8-methoxypurin-6-amine
CID 58291024
2-butoxy-9-[3-(4-ethylpiperazin-1-yl)propyl]-8-methoxypurin-6-amine
CID 58291008
benzyl 4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperidine-1-carboxylate
CID 58306071
2-butoxy-8-methoxy-9-(piperidin-3-ylmethyl)purin-6-amine
CID 58306241
8-bromo-2-butoxy-9-(oxan-2-yl)purin-6-amine
CID 23158548
4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]piperidine-1-carboxylic acid
CID 143428565
9-benzyl-8-methoxy-2-pentoxypurin-6-amine
CID 11024299
2-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]isoindole-1,3-dione
CID 58942876
2-butoxy-8-methoxy-9-[[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine
CID 58234481

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-2-butoxy-8-methoxypurin-9-yl)-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(6-amino-2-butoxy-8-methoxypurin-9-yl)-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid (CID 140536676) is 1-(6-amino-2-butoxy-8-methoxypurin-9-yl)-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(6-amino-2-butoxy-8-methoxypurin-9-yl)-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(6-amino-2-butoxy-8-methoxypurin-9-yl)-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid is CCCCOc1nc(N)c2nc(OC)n(N3CCC(C4CCCO4)C3C(=O)O)c2n1.
What is the InChIKey of 1-(6-amino-2-butoxy-8-methoxypurin-9-yl)-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is ZICWRYGGVMNFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O5/c1-3-4-9-30-18-22-15(20)13-16(23-18)25(19(21-13)28-2)24-8-7-11(14(24)17(26)27)12-6-5-10-29-12/h11-12,14H,3-10H2,1-2H3,(H,26,27)(H2,20,22,23).
What are the key properties of 1-(6-amino-2-butoxy-8-methoxypurin-9-yl)-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid?
1-(6-amino-2-butoxy-8-methoxypurin-9-yl)-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 420.47 g/mol, XLogP of 1.19, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-2-butoxy-8-methoxypurin-9-yl)-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140536676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).