methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate

C17H20N6O4 — CID 67263303

IUPACmethyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccnc(C(=O)OC)c3)c2n1
InChIInChI=1S/C17H20N6O4/c1-3-4-7-27-16-21-13(18)12-14(22-16)23(17(25)20-12)9-10-5-6-19-11(8-10)15(24)26-2/h5-6,8H,3-4,7,9H2,1-2H3,(H,20,25)(H2,18,21,22)
InChIKeyFBQVBIZZNRCPJT-UHFFFAOYSA-N
MW372.39 g/mol
LogP1.11
Rot. Bonds7

About methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate

methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate (PubChem CID 67263303) has the molecular formula C17H20N6O4 and a molecular weight of 372.39 g/mol. Its IUPAC name is methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate
PubChem CID67263303
Molecular FormulaC17H20N6O4
Molecular Weight372.39 g/mol
Exact Mass372.15
IUPAC Namemethyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccnc(C(=O)OC)c3)c2n1
InChIInChI=1S/C17H20N6O4/c1-3-4-7-27-16-21-13(18)12-14(22-16)23(17(25)20-12)9-10-5-6-19-11(8-10)15(24)26-2/h5-6,8H,3-4,7,9H2,1-2H3,(H,20,25)(H2,18,21,22)
InChIKeyFBQVBIZZNRCPJT-UHFFFAOYSA-N
XLogP1.11
TPSA138.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate with MolForge

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Related Compounds

6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916
2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid
CID 11610704
2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
CID 11604054
2,2,2-trifluoroethyl 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate
CID 67263354
[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
CID 24898959
propan-2-yl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate
CID 67263343
S-methyl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carbothioate
CID 87330156
6-amino-2-butoxy-9-[[3-[3-(methylaminomethyl)phenoxy]phenyl]methyl]-7H-purin-8-one
CID 154702443
methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 11531154
methyl 2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 23158703
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;ethane
CID 143605693

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate (CID 67263303) is methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccnc(C(=O)OC)c3)c2n1.
What is the InChIKey of methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate?
The InChIKey is FBQVBIZZNRCPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O4/c1-3-4-7-27-16-21-13(18)12-14(22-16)23(17(25)20-12)9-10-5-6-19-11(8-10)15(24)26-2/h5-6,8H,3-4,7,9H2,1-2H3,(H,20,25)(H2,18,21,22).
What are the key properties of methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate?
methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate has a molecular weight of 372.39 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate is sourced from PubChem (CID 67263303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).