6-amino-9-benzyl-8-oxo-N-(oxolan-2-ylmethyl)-7H-purine-2-carboxamide

C18H20N6O3 — CID 11977607

IUPAC6-amino-9-benzyl-8-oxo-N-(oxolan-2-ylmethyl)-7H-purine-2-carboxamide
SMILESNc1nc(C(=O)NCC2CCCO2)nc2c1[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C18H20N6O3/c19-14-13-16(24(18(26)21-13)10-11-5-2-1-3-6-11)23-15(22-14)17(25)20-9-12-7-4-8-27-12/h1-3,5-6,12H,4,7-10H2,(H,20,25)(H,21,26)(H2,19,22,23)
InChIKeyIJYBGKHEFSILQF-UHFFFAOYSA-N
MW368.40 g/mol
LogP0.66
Rot. Bonds5

About 6-amino-9-benzyl-8-oxo-N-(oxolan-2-ylmethyl)-7H-purine-2-carboxamide

6-amino-9-benzyl-8-oxo-N-(oxolan-2-ylmethyl)-7H-purine-2-carboxamide (PubChem CID 11977607) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is 6-amino-9-benzyl-8-oxo-N-(oxolan-2-ylmethyl)-7H-purine-2-carboxamide.

Molecular Properties

Compound Name6-amino-9-benzyl-8-oxo-N-(oxolan-2-ylmethyl)-7H-purine-2-carboxamide
PubChem CID11977607
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Name6-amino-9-benzyl-8-oxo-N-(oxolan-2-ylmethyl)-7H-purine-2-carboxamide
SMILESNc1nc(C(=O)NCC2CCCO2)nc2c1[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C18H20N6O3/c19-14-13-16(24(18(26)21-13)10-11-5-2-1-3-6-11)23-15(22-14)17(25)20-9-12-7-4-8-27-12/h1-3,5-6,12H,4,7-10H2,(H,20,25)(H,21,26)(H2,19,22,23)
InChIKeyIJYBGKHEFSILQF-UHFFFAOYSA-N
XLogP0.66
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-carboxamide
CID 11977603
4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 4550261
4-amino-3-benzyl-N-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 42585843
4-oxo-N-(oxolan-2-ylmethyl)-3H-quinazoline-2-carboxamide
CID 135629187
1-benzyl-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3H-indole-5-carboxamide
CID 95100034
3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 70134938
3-benzyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2-phenacylsulfanylquinazoline-7-carboxamide
CID 92864900
4-benzyl-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 93327510
(2R)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 27348048
N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide
CID 2964205
3-(4-benzylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 109015843
N'-benzyl-N-(oxolan-2-ylmethyl)oxamide
CID 21211581

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-benzyl-8-oxo-N-(oxolan-2-ylmethyl)-7H-purine-2-carboxamide?
The IUPAC name of 6-amino-9-benzyl-8-oxo-N-(oxolan-2-ylmethyl)-7H-purine-2-carboxamide (CID 11977607) is 6-amino-9-benzyl-8-oxo-N-(oxolan-2-ylmethyl)-7H-purine-2-carboxamide.
What is the SMILES notation for 6-amino-9-benzyl-8-oxo-N-(oxolan-2-ylmethyl)-7H-purine-2-carboxamide?
The canonical SMILES for 6-amino-9-benzyl-8-oxo-N-(oxolan-2-ylmethyl)-7H-purine-2-carboxamide is Nc1nc(C(=O)NCC2CCCO2)nc2c1[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 6-amino-9-benzyl-8-oxo-N-(oxolan-2-ylmethyl)-7H-purine-2-carboxamide?
The InChIKey is IJYBGKHEFSILQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3/c19-14-13-16(24(18(26)21-13)10-11-5-2-1-3-6-11)23-15(22-14)17(25)20-9-12-7-4-8-27-12/h1-3,5-6,12H,4,7-10H2,(H,20,25)(H,21,26)(H2,19,22,23).
What are the key properties of 6-amino-9-benzyl-8-oxo-N-(oxolan-2-ylmethyl)-7H-purine-2-carboxamide?
6-amino-9-benzyl-8-oxo-N-(oxolan-2-ylmethyl)-7H-purine-2-carboxamide has a molecular weight of 368.40 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-benzyl-8-oxo-N-(oxolan-2-ylmethyl)-7H-purine-2-carboxamide is sourced from PubChem (CID 11977607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).