2-amino-9-[(1R,2R,4R,5R)-6-benzyl-4-(hydroxymethyl)-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one

C24H23N5O3 — CID 155885502

IUPAC2-amino-9-[(1R,2R,4R,5R)-6-benzyl-4-(hydroxymethyl)-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H]3[C@@H]2C3(Cc2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C24H23N5O3/c25-23-27-20-19(21(31)28-23)26-13-29(20)22-18-17(16(12-30)32-22)24(18,15-9-5-2-6-10-15)11-14-7-3-1-4-8-14/h1-10,13,16-18,22,30H,11-12H2,(H3,25,27,28,31)/t16-,17+,18-,22+,24?/m0/s1
InChIKeyCUJOVIVAMRNNEF-CVCCACTESA-N
MW429.48 g/mol
LogP2.02
Rot. Bonds5

About 2-amino-9-[(1R,2R,4R,5R)-6-benzyl-4-(hydroxymethyl)-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one

2-amino-9-[(1R,2R,4R,5R)-6-benzyl-4-(hydroxymethyl)-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one (PubChem CID 155885502) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-amino-9-[(1R,2R,4R,5R)-6-benzyl-4-(hydroxymethyl)-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1R,2R,4R,5R)-6-benzyl-4-(hydroxymethyl)-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one
PubChem CID155885502
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Name2-amino-9-[(1R,2R,4R,5R)-6-benzyl-4-(hydroxymethyl)-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H]3[C@@H]2C3(Cc2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C24H23N5O3/c25-23-27-20-19(21(31)28-23)26-13-29(20)22-18-17(16(12-30)32-22)24(18,15-9-5-2-6-10-15)11-14-7-3-1-4-8-14/h1-10,13,16-18,22,30H,11-12H2,(H3,25,27,28,31)/t16-,17+,18-,22+,24?/m0/s1
InChIKeyCUJOVIVAMRNNEF-CVCCACTESA-N
XLogP2.02
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-amino-9-[(1R,2R,4R,5R)-6-benzyl-4-(hydroxymethyl)-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 135432256
2-amino-9-[(4R,6R)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one
CID 169201565
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-9-[(2S,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 135418169
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 137128754
2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928994
2-amino-9-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 137067944
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-selanyloxolan-2-yl]-1H-purin-6-one
CID 158379218
(2R,3S,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbaldehyde
CID 137148772
9-[(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 137199701
bis(2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one);carbon monoxide;ruthenium(2+);dichloride
CID 135466942
2-amino-9-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135616173

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,2R,4R,5R)-6-benzyl-4-(hydroxymethyl)-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1R,2R,4R,5R)-6-benzyl-4-(hydroxymethyl)-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one (CID 155885502) is 2-amino-9-[(1R,2R,4R,5R)-6-benzyl-4-(hydroxymethyl)-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1R,2R,4R,5R)-6-benzyl-4-(hydroxymethyl)-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1R,2R,4R,5R)-6-benzyl-4-(hydroxymethyl)-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H]3[C@@H]2C3(Cc2ccccc2)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(1R,2R,4R,5R)-6-benzyl-4-(hydroxymethyl)-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one?
The InChIKey is CUJOVIVAMRNNEF-CVCCACTESA-N. The full InChI is InChI=1S/C24H23N5O3/c25-23-27-20-19(21(31)28-23)26-13-29(20)22-18-17(16(12-30)32-22)24(18,15-9-5-2-6-10-15)11-14-7-3-1-4-8-14/h1-10,13,16-18,22,30H,11-12H2,(H3,25,27,28,31)/t16-,17+,18-,22+,24?/m0/s1.
What are the key properties of 2-amino-9-[(1R,2R,4R,5R)-6-benzyl-4-(hydroxymethyl)-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one?
2-amino-9-[(1R,2R,4R,5R)-6-benzyl-4-(hydroxymethyl)-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one has a molecular weight of 429.48 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1R,2R,4R,5R)-6-benzyl-4-(hydroxymethyl)-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 155885502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).