[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate

C24H21N5O5 — CID 15576398

IUPAC[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
SMILESO=C(Nc1ncnc2c1ncn2[C@H]1C[C@@H](OC(=O)c2ccccc2)[C@@H](CO)O1)c1ccccc1
InChIInChI=1S/C24H21N5O5/c30-12-18-17(34-24(32)16-9-5-2-6-10-16)11-19(33-18)29-14-27-20-21(25-13-26-22(20)29)28-23(31)15-7-3-1-4-8-15/h1-10,13-14,17-19,30H,11-12H2,(H,25,26,28,31)/t17-,18-,19-/m1/s1
InChIKeyGRASBJRYLQJMMU-GUDVDZBRSA-N
MW459.46 g/mol
LogP2.58
Rot. Bonds6

About [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate

[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate (PubChem CID 15576398) has the molecular formula C24H21N5O5 and a molecular weight of 459.46 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
PubChem CID15576398
Molecular FormulaC24H21N5O5
Molecular Weight459.46 g/mol
Exact Mass459.15
IUPAC Name[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
SMILESO=C(Nc1ncnc2c1ncn2[C@H]1C[C@@H](OC(=O)c2ccccc2)[C@@H](CO)O1)c1ccccc1
InChIInChI=1S/C24H21N5O5/c30-12-18-17(34-24(32)16-9-5-2-6-10-16)11-19(33-18)29-14-27-20-21(25-13-26-22(20)29)28-23(31)15-7-3-1-4-8-15/h1-10,13-14,17-19,30H,11-12H2,(H,25,26,28,31)/t17-,18-,19-/m1/s1
InChIKeyGRASBJRYLQJMMU-GUDVDZBRSA-N
XLogP2.58
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate
CID 10960915
[(2R,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl] benzoate
CID 58403785
[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 57205627
[(2S,3S,5S)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5S)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(4-chlorophenoxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate
CID 124717290
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309
N-[9-[(2R,5R)-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 66584438
N-[9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 90477184
N-[9-[(2R,4S,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10434796
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
N-[9-[4-amino-6-(hydroxymethyl)morpholin-2-yl]purin-6-yl]benzamide
CID 146160672

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate (CID 15576398) is [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate is O=C(Nc1ncnc2c1ncn2[C@H]1C[C@@H](OC(=O)c2ccccc2)[C@@H](CO)O1)c1ccccc1.
What is the InChIKey of [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate?
The InChIKey is GRASBJRYLQJMMU-GUDVDZBRSA-N. The full InChI is InChI=1S/C24H21N5O5/c30-12-18-17(34-24(32)16-9-5-2-6-10-16)11-19(33-18)29-14-27-20-21(25-13-26-22(20)29)28-23(31)15-7-3-1-4-8-15/h1-10,13-14,17-19,30H,11-12H2,(H,25,26,28,31)/t17-,18-,19-/m1/s1.
What are the key properties of [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate?
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate has a molecular weight of 459.46 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 15576398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).