[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate

C31H25N5O7 — CID 51063309

IUPAC[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H25N5O7/c37-16-22-24(42-30(39)20-12-6-2-7-13-20)25(43-31(40)21-14-8-3-9-15-21)29(41-22)36-18-34-23-26(32-17-33-27(23)36)35-28(38)19-10-4-1-5-11-19/h1-15,17-18,22,24-25,29,37H,16H2,(H,32,33,35,38)/t22-,24?,25?,29-/m1/s1
InChIKeyPDOVRTQXHVPGAF-IJSSXLCOSA-N
MW579.57 g/mol
LogP3.42
Rot. Bonds8

About [(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate

[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate (PubChem CID 51063309) has the molecular formula C31H25N5O7 and a molecular weight of 579.57 g/mol. Its IUPAC name is [(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
PubChem CID51063309
Molecular FormulaC31H25N5O7
Molecular Weight579.57 g/mol
Exact Mass579.18
IUPAC Name[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H25N5O7/c37-16-22-24(42-30(39)20-12-6-2-7-13-20)25(43-31(40)21-14-8-3-9-15-21)29(41-22)36-18-34-23-26(32-17-33-27(23)36)35-28(38)19-10-4-1-5-11-19/h1-15,17-18,22,24-25,29,37H,16H2,(H,32,33,35,38)/t22-,24?,25?,29-/m1/s1
InChIKeyPDOVRTQXHVPGAF-IJSSXLCOSA-N
XLogP3.42
TPSA154.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.57
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 97043073
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-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 171699416
[(2R,3R,4R,5R)-4-benzoyloxy-5-[6-(dibenzoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 11479468
[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-3-benzoylsulfanyloxolan-2-yl]methyl benzoate
CID 99653802
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 11785268
N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]purin-6-yl]benzamide
CID 11047891
N-[9-[(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 174097696
[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 129081134

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate?
The IUPAC name of [(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate (CID 51063309) is [(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate is O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate?
The InChIKey is PDOVRTQXHVPGAF-IJSSXLCOSA-N. The full InChI is InChI=1S/C31H25N5O7/c37-16-22-24(42-30(39)20-12-6-2-7-13-20)25(43-31(40)21-14-8-3-9-15-21)29(41-22)36-18-34-23-26(32-17-33-27(23)36)35-28(38)19-10-4-1-5-11-19/h1-15,17-18,22,24-25,29,37H,16H2,(H,32,33,35,38)/t22-,24?,25?,29-/m1/s1.
What are the key properties of [(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate?
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate has a molecular weight of 579.57 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 51063309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).