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

C45H32N6O11 — CID 68734092

IUPAC[(2R,3R,4R,5S)-5-(6-amino-2-nitropurin-9-yl)-3,4,5-tribenzoyl-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
SMILESNc1nc([N+](=O)[O-])nc2c1ncn2[C@]1(C(=O)c2ccccc2)O[C@H](CO)[C@](OC(=O)c2ccccc2)(C(=O)c2ccccc2)[C@]1(OC(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C45H32N6O11/c46-38-34-39(49-42(48-38)51(58)59)50(27-47-34)45(37(55)30-20-10-3-11-21-30)44(36(54)29-18-8-2-9-19-29,62-41(57)32-24-14-5-15-25-32)43(33(26-52)60-45,35(53)28-16-6-1-7-17-28)61-40(56)31-22-12-4-13-23-31/h1-25,27,33,52H,26H2,(H2,46,48,49)/t33-,43+,44-,45-/m1/s1
InChIKeyCQKMTFLUEMUAKY-AHYYQIPQSA-N
MW832.78 g/mol
LogP5.20
Rot. Bonds13

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

[(2R,3R,4R,5S)-5-(6-amino-2-nitropurin-9-yl)-3,4,5-tribenzoyl-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate (PubChem CID 68734092) has the molecular formula C45H32N6O11 and a molecular weight of 832.78 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-5-(6-amino-2-nitropurin-9-yl)-3,4,5-tribenzoyl-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-5-(6-amino-2-nitropurin-9-yl)-3,4,5-tribenzoyl-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
PubChem CID68734092
Molecular FormulaC45H32N6O11
Molecular Weight832.78 g/mol
Exact Mass832.21
IUPAC Name[(2R,3R,4R,5S)-5-(6-amino-2-nitropurin-9-yl)-3,4,5-tribenzoyl-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
SMILESNc1nc([N+](=O)[O-])nc2c1ncn2[C@]1(C(=O)c2ccccc2)O[C@H](CO)[C@](OC(=O)c2ccccc2)(C(=O)c2ccccc2)[C@]1(OC(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C45H32N6O11/c46-38-34-39(49-42(48-38)51(58)59)50(27-47-34)45(37(55)30-20-10-3-11-21-30)44(36(54)29-18-8-2-9-19-29,62-41(57)32-24-14-5-15-25-32)43(33(26-52)60-45,35(53)28-16-6-1-7-17-28)61-40(56)31-22-12-4-13-23-31/h1-25,27,33,52H,26H2,(H2,46,48,49)/t33-,43+,44-,45-/m1/s1
InChIKeyCQKMTFLUEMUAKY-AHYYQIPQSA-N
XLogP5.20
TPSA246.03 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.78
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S)-5-(6-amino-2-nitropurin-9-yl)-3,4,5-tribenzoyl-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-5-(6-amino-2-nitropurin-9-yl)-3,4,5-tribenzoyl-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5S)-5-(6-amino-2-nitropurin-9-yl)-3,4,5-tribenzoyl-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate (CID 68734092) is [(2R,3R,4R,5S)-5-(6-amino-2-nitropurin-9-yl)-3,4,5-tribenzoyl-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5S)-5-(6-amino-2-nitropurin-9-yl)-3,4,5-tribenzoyl-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5S)-5-(6-amino-2-nitropurin-9-yl)-3,4,5-tribenzoyl-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate is Nc1nc([N+](=O)[O-])nc2c1ncn2[C@]1(C(=O)c2ccccc2)O[C@H](CO)[C@](OC(=O)c2ccccc2)(C(=O)c2ccccc2)[C@]1(OC(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5S)-5-(6-amino-2-nitropurin-9-yl)-3,4,5-tribenzoyl-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate?
The InChIKey is CQKMTFLUEMUAKY-AHYYQIPQSA-N. The full InChI is InChI=1S/C45H32N6O11/c46-38-34-39(49-42(48-38)51(58)59)50(27-47-34)45(37(55)30-20-10-3-11-21-30)44(36(54)29-18-8-2-9-19-29,62-41(57)32-24-14-5-15-25-32)43(33(26-52)60-45,35(53)28-16-6-1-7-17-28)61-40(56)31-22-12-4-13-23-31/h1-25,27,33,52H,26H2,(H2,46,48,49)/t33-,43+,44-,45-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-5-(6-amino-2-nitropurin-9-yl)-3,4,5-tribenzoyl-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate?
[(2R,3R,4R,5S)-5-(6-amino-2-nitropurin-9-yl)-3,4,5-tribenzoyl-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate has a molecular weight of 832.78 g/mol, XLogP of 5.20, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-5-(6-amino-2-nitropurin-9-yl)-3,4,5-tribenzoyl-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 68734092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).