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

C24H21N5O6 — CID 90668603

IUPAC[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C24H21N5O6/c25-20-17-21(27-12-26-20)29(13-28-17)22-19(35-24(32)15-9-5-2-6-10-15)18(16(11-30)33-22)34-23(31)14-7-3-1-4-8-14/h1-10,12-13,16,18-19,22,30H,11H2,(H2,25,26,27)/t16-,18-,19+,22-/m1/s1
InChIKeyRRNPLCYRMLORSA-NSAZKJPHSA-N
MW475.46 g/mol
LogP1.75
Rot. Bonds6

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

[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate (PubChem CID 90668603) has the molecular formula C24H21N5O6 and a molecular weight of 475.46 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
PubChem CID90668603
Molecular FormulaC24H21N5O6
Molecular Weight475.46 g/mol
Exact Mass475.15
IUPAC Name[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C24H21N5O6/c25-20-17-21(27-12-26-20)29(13-28-17)22-19(35-24(32)15-9-5-2-6-10-15)18(16(11-30)33-22)34-23(31)14-7-3-1-4-8-14/h1-10,12-13,16,18-19,22,30H,11H2,(H2,25,26,27)/t16-,18-,19+,22-/m1/s1
InChIKeyRRNPLCYRMLORSA-NSAZKJPHSA-N
XLogP1.75
TPSA151.68 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.46
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate (CID 90668603) is [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate?
The InChIKey is RRNPLCYRMLORSA-NSAZKJPHSA-N. The full InChI is InChI=1S/C24H21N5O6/c25-20-17-21(27-12-26-20)29(13-28-17)22-19(35-24(32)15-9-5-2-6-10-15)18(16(11-30)33-22)34-23(31)14-7-3-1-4-8-14/h1-10,12-13,16,18-19,22,30H,11H2,(H2,25,26,27)/t16-,18-,19+,22-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate?
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate has a molecular weight of 475.46 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 90668603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).