[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate

C45H32N6O11 — CID 59575452

IUPAC[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)nc([N+](=O)[O-])nc32)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C45H32N6O11/c52-39(28-16-6-1-7-17-28)50(40(53)29-18-8-2-9-19-29)38-34-37(47-45(48-38)51(57)58)49(27-46-34)41-36(62-44(56)32-24-14-5-15-25-32)35(61-43(55)31-22-12-4-13-23-31)33(60-41)26-59-42(54)30-20-10-3-11-21-30/h1-25,27,33,35-36,41H,26H2/t33-,35-,36+,41-/m1/s1
InChIKeyMAXTWGKOODDSCR-LSQBRWFNSA-N
MW832.78 g/mol
LogP6.43
Rot. Bonds12

About [(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate

[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate (PubChem CID 59575452) has the molecular formula C45H32N6O11 and a molecular weight of 832.78 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate
PubChem CID59575452
Molecular FormulaC45H32N6O11
Molecular Weight832.78 g/mol
Exact Mass832.21
IUPAC Name[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)nc([N+](=O)[O-])nc32)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C45H32N6O11/c52-39(28-16-6-1-7-17-28)50(40(53)29-18-8-2-9-19-29)38-34-37(47-45(48-38)51(57)58)49(27-46-34)41-36(62-44(56)32-24-14-5-15-25-32)35(61-43(55)31-22-12-4-13-23-31)33(60-41)26-59-42(54)30-20-10-3-11-21-30/h1-25,27,33,35-36,41H,26H2/t33-,35-,36+,41-/m1/s1
InChIKeyMAXTWGKOODDSCR-LSQBRWFNSA-N
XLogP6.43
TPSA212.25 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.78
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate (CID 59575452) is [(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)nc([N+](=O)[O-])nc32)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate?
The InChIKey is MAXTWGKOODDSCR-LSQBRWFNSA-N. The full InChI is InChI=1S/C45H32N6O11/c52-39(28-16-6-1-7-17-28)50(40(53)29-18-8-2-9-19-29)38-34-37(47-45(48-38)51(57)58)49(27-46-34)41-36(62-44(56)32-24-14-5-15-25-32)35(61-43(55)31-22-12-4-13-23-31)33(60-41)26-59-42(54)30-20-10-3-11-21-30/h1-25,27,33,35-36,41H,26H2/t33-,35-,36+,41-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate?
[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate has a molecular weight of 832.78 g/mol, XLogP of 6.43, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 59575452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).