[(2R,3S)-2-(6-benzamidopurin-9-yl)-4-oxooxolan-3-yl] benzoate

C23H17N5O5 — CID 71812556

IUPAC[(2R,3S)-2-(6-benzamidopurin-9-yl)-4-oxooxolan-3-yl] benzoate
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1OCC(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H17N5O5/c29-16-11-32-22(18(16)33-23(31)15-9-5-2-6-10-15)28-13-26-17-19(24-12-25-20(17)28)27-21(30)14-7-3-1-4-8-14/h1-10,12-13,18,22H,11H2,(H,24,25,27,30)/t18-,22-/m1/s1
InChIKeyXRNHGVYFJUOXEC-XMSQKQJNSA-N
MW443.42 g/mol
LogP2.40
Rot. Bonds5

About [(2R,3S)-2-(6-benzamidopurin-9-yl)-4-oxooxolan-3-yl] benzoate

[(2R,3S)-2-(6-benzamidopurin-9-yl)-4-oxooxolan-3-yl] benzoate (PubChem CID 71812556) has the molecular formula C23H17N5O5 and a molecular weight of 443.42 g/mol. Its IUPAC name is [(2R,3S)-2-(6-benzamidopurin-9-yl)-4-oxooxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S)-2-(6-benzamidopurin-9-yl)-4-oxooxolan-3-yl] benzoate
PubChem CID71812556
Molecular FormulaC23H17N5O5
Molecular Weight443.42 g/mol
Exact Mass443.12
IUPAC Name[(2R,3S)-2-(6-benzamidopurin-9-yl)-4-oxooxolan-3-yl] benzoate
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1OCC(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H17N5O5/c29-16-11-32-22(18(16)33-23(31)15-9-5-2-6-10-15)28-13-26-17-19(24-12-25-20(17)28)27-21(30)14-7-3-1-4-8-14/h1-10,12-13,18,22H,11H2,(H,24,25,27,30)/t18-,22-/m1/s1
InChIKeyXRNHGVYFJUOXEC-XMSQKQJNSA-N
XLogP2.40
TPSA125.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 97043073
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309
[(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxy-2-bromooxolan-2-yl]methyl benzoate
CID 101448910
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 175295617
[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-3-benzoylsulfanyloxolan-2-yl]methyl benzoate
CID 99653802
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 11785268
N-[9-[(2R,3R)-3-phenylselanyloxolan-2-yl]purin-6-yl]benzamide
CID 10576087
N-[9-[(2R,3S)-3-ethoxy-4-methyloxetan-2-yl]purin-6-yl]benzamide
CID 126703595
[(2R,3R)-2-(6-benzamidopurin-9-yl)oxolan-3-yl] thiocyanate
CID 11079068
[(3aS,4R,6R,6aS)-4-(6-benzamidopurin-9-yl)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-6-yl]methyl benzoate
CID 51056054
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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-(6-benzamidopurin-9-yl)-4-oxooxolan-3-yl] benzoate?
The IUPAC name of [(2R,3S)-2-(6-benzamidopurin-9-yl)-4-oxooxolan-3-yl] benzoate (CID 71812556) is [(2R,3S)-2-(6-benzamidopurin-9-yl)-4-oxooxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S)-2-(6-benzamidopurin-9-yl)-4-oxooxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3S)-2-(6-benzamidopurin-9-yl)-4-oxooxolan-3-yl] benzoate is O=C(Nc1ncnc2c1ncn2[C@@H]1OCC(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3S)-2-(6-benzamidopurin-9-yl)-4-oxooxolan-3-yl] benzoate?
The InChIKey is XRNHGVYFJUOXEC-XMSQKQJNSA-N. The full InChI is InChI=1S/C23H17N5O5/c29-16-11-32-22(18(16)33-23(31)15-9-5-2-6-10-15)28-13-26-17-19(24-12-25-20(17)28)27-21(30)14-7-3-1-4-8-14/h1-10,12-13,18,22H,11H2,(H,24,25,27,30)/t18-,22-/m1/s1.
What are the key properties of [(2R,3S)-2-(6-benzamidopurin-9-yl)-4-oxooxolan-3-yl] benzoate?
[(2R,3S)-2-(6-benzamidopurin-9-yl)-4-oxooxolan-3-yl] benzoate has a molecular weight of 443.42 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(6-benzamidopurin-9-yl)-4-oxooxolan-3-yl] benzoate is sourced from PubChem (CID 71812556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).