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

C28H32N12O4 — CID 160881281

IUPAC6-amino-9-benzyl-2-(2-hydroxyethylamino)-7H-purin-8-one
SMILESNc1nc(NCCO)nc2c1[nH]c(=O)n2Cc1ccccc1.Nc1nc(NCCO)nc2c1[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/2C14H16N6O2/c2*15-11-10-12(19-13(18-11)16-6-7-21)20(14(22)17-10)8-9-4-2-1-3-5-9/h2*1-5,21H,6-8H2,(H,17,22)(H3,15,16,18,19)
InChIKeySNBFSGYRBXMSLQ-UHFFFAOYSA-N
MW600.64 g/mol
LogP0.31
Rot. Bonds10

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

6-amino-9-benzyl-2-(2-hydroxyethylamino)-7H-purin-8-one (PubChem CID 160881281) has the molecular formula C28H32N12O4 and a molecular weight of 600.64 g/mol. Its IUPAC name is 6-amino-9-benzyl-2-(2-hydroxyethylamino)-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-benzyl-2-(2-hydroxyethylamino)-7H-purin-8-one
PubChem CID160881281
Molecular FormulaC28H32N12O4
Molecular Weight600.64 g/mol
Exact Mass600.27
IUPAC Name6-amino-9-benzyl-2-(2-hydroxyethylamino)-7H-purin-8-one
SMILESNc1nc(NCCO)nc2c1[nH]c(=O)n2Cc1ccccc1.Nc1nc(NCCO)nc2c1[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/2C14H16N6O2/c2*15-11-10-12(19-13(18-11)16-6-7-21)20(14(22)17-10)8-9-4-2-1-3-5-9/h2*1-5,21H,6-8H2,(H,17,22)(H3,15,16,18,19)
InChIKeySNBFSGYRBXMSLQ-UHFFFAOYSA-N
XLogP0.31
TPSA243.70 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.64
LogP ≤ 50.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

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Related Compounds

6-amino-9-[(4-aminophenyl)methyl]-2-(butylamino)-7H-purin-8-one
CID 86705213
6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one
CID 126630337
6-amino-9-benzyl-2-(benzylamino)-7H-purin-8-one;N-[9-benzyl-2-(benzylamino)-8-oxo-7H-purin-6-yl]acetamide;ethane;molecular iodine
CID 90852703
6-amino-2-(butylamino)-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 11646237
6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-carboxamide
CID 11977603
N-(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-2-methoxyethanesulfonamide
CID 172865035
methyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate
CID 67263447
(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)methylphosphonic acid
CID 11771998
6-amino-2-(benzylamino)-9-[[3-(dimethylphosphorylmethyl)phenyl]methyl]-7H-purin-8-one
CID 71141156
6-amino-9-benzyl-N-ethyl-8-oxo-7H-purine-2-carboxamide
CID 11977604
2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)oxy]acetic acid
CID 59382538
6-amino-9-benzyl-8-oxo-7H-purine-2-sulfinic acid;propane
CID 175066439

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-benzyl-2-(2-hydroxyethylamino)-7H-purin-8-one?
The IUPAC name of 6-amino-9-benzyl-2-(2-hydroxyethylamino)-7H-purin-8-one (CID 160881281) is 6-amino-9-benzyl-2-(2-hydroxyethylamino)-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-benzyl-2-(2-hydroxyethylamino)-7H-purin-8-one?
The canonical SMILES for 6-amino-9-benzyl-2-(2-hydroxyethylamino)-7H-purin-8-one is Nc1nc(NCCO)nc2c1[nH]c(=O)n2Cc1ccccc1.Nc1nc(NCCO)nc2c1[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 6-amino-9-benzyl-2-(2-hydroxyethylamino)-7H-purin-8-one?
The InChIKey is SNBFSGYRBXMSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H16N6O2/c2*15-11-10-12(19-13(18-11)16-6-7-21)20(14(22)17-10)8-9-4-2-1-3-5-9/h2*1-5,21H,6-8H2,(H,17,22)(H3,15,16,18,19).
What are the key properties of 6-amino-9-benzyl-2-(2-hydroxyethylamino)-7H-purin-8-one?
6-amino-9-benzyl-2-(2-hydroxyethylamino)-7H-purin-8-one has a molecular weight of 600.64 g/mol, XLogP of 0.31, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-benzyl-2-(2-hydroxyethylamino)-7H-purin-8-one is sourced from PubChem (CID 160881281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).