6-amino-9-benzyl-2-(2-methoxyethoxy)-7H-purin-8-one

C15H17N5O3 — CID 10018576

IUPAC6-amino-9-benzyl-2-(2-methoxyethoxy)-7H-purin-8-one
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C15H17N5O3/c1-22-7-8-23-14-18-12(16)11-13(19-14)20(15(21)17-11)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,17,21)(H2,16,18,19)
InChIKeyYYCDGEZXHXHLGW-UHFFFAOYSA-N
MW315.33 g/mol
LogP0.78
Rot. Bonds6

About 6-amino-9-benzyl-2-(2-methoxyethoxy)-7H-purin-8-one

6-amino-9-benzyl-2-(2-methoxyethoxy)-7H-purin-8-one (PubChem CID 10018576) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is 6-amino-9-benzyl-2-(2-methoxyethoxy)-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-benzyl-2-(2-methoxyethoxy)-7H-purin-8-one
PubChem CID10018576
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name6-amino-9-benzyl-2-(2-methoxyethoxy)-7H-purin-8-one
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C15H17N5O3/c1-22-7-8-23-14-18-12(16)11-13(19-14)20(15(21)17-11)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,17,21)(H2,16,18,19)
InChIKeyYYCDGEZXHXHLGW-UHFFFAOYSA-N
XLogP0.78
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Vesatolimod
CID 46241268
9-Benzyl-2-butoxy-8-hydroxyadenine
CID 9818270
Rescovitine
CID 46881287
2-(2-Methoxyethoxy)-6-(Methylamino)-9-(Phenylmethyl)-7h-Purin-8-One
CID 118704898
6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25169548
4-Amino-2-butoxy-8-[4-(1-pyrrolidinylmethyl)benzyl]-7,8-dihydro-6(5H)-pteridinone
CID 46207830
4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione
CID 46240836
6-amino-9-benzyl-2-methyl-7H-purin-8-one
CID 9816506
Methyl 2-(3-((6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)methyl)phenyl)acetate
CID 23079483
Methyl{3-[(6-amino-2-methoxyethoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)methyl]phenyl}acetate
CID 23158703
6-amino-9-benzyl-2-ethylsulfanyl-7H-purin-8-one
CID 9796392
6-amino-9-benzyl-2-(pentylamino)-7H-purin-8-one
CID 9797417

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-benzyl-2-(2-methoxyethoxy)-7H-purin-8-one?
The IUPAC name of 6-amino-9-benzyl-2-(2-methoxyethoxy)-7H-purin-8-one (CID 10018576) is 6-amino-9-benzyl-2-(2-methoxyethoxy)-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-benzyl-2-(2-methoxyethoxy)-7H-purin-8-one?
The canonical SMILES for 6-amino-9-benzyl-2-(2-methoxyethoxy)-7H-purin-8-one is COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1.
What is the InChIKey of 6-amino-9-benzyl-2-(2-methoxyethoxy)-7H-purin-8-one?
The InChIKey is YYCDGEZXHXHLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-22-7-8-23-14-18-12(16)11-13(19-14)20(15(21)17-11)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,17,21)(H2,16,18,19).
What are the key properties of 6-amino-9-benzyl-2-(2-methoxyethoxy)-7H-purin-8-one?
6-amino-9-benzyl-2-(2-methoxyethoxy)-7H-purin-8-one has a molecular weight of 315.33 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-benzyl-2-(2-methoxyethoxy)-7H-purin-8-one is sourced from PubChem (CID 10018576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).