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

C39H30N6O11 — CID 67530357

IUPAC[(2R,3S,4R,5R)-5-(6-amino-2-nitropurin-9-yl)-3,5-dibenzoyl-4-benzoyloxy-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate
SMILESCO[C@@]1(OC(=O)c2ccccc2)[C@@](OC(=O)c2ccccc2)(C(=O)c2ccccc2)[C@@H](CO)O[C@@]1(C(=O)c1ccccc1)n1cnc2c(N)nc([N+](=O)[O-])nc21
InChIInChI=1S/C39H30N6O11/c1-53-39(56-35(50)27-20-12-5-13-21-27)37(30(47)24-14-6-2-7-15-24,55-34(49)26-18-10-4-11-19-26)28(22-46)54-38(39,31(48)25-16-8-3-9-17-25)44-23-41-29-32(40)42-36(45(51)52)43-33(29)44/h2-21,23,28,46H,22H2,1H3,(H2,40,42,43)/t28-,37+,38-,39-/m1/s1
InChIKeyXVCKIEYSDHGIFK-JIPMINFSSA-N
MW758.70 g/mol
LogP3.92
Rot. Bonds12

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

[(2R,3S,4R,5R)-5-(6-amino-2-nitropurin-9-yl)-3,5-dibenzoyl-4-benzoyloxy-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate (PubChem CID 67530357) has the molecular formula C39H30N6O11 and a molecular weight of 758.70 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-amino-2-nitropurin-9-yl)-3,5-dibenzoyl-4-benzoyloxy-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-amino-2-nitropurin-9-yl)-3,5-dibenzoyl-4-benzoyloxy-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate
PubChem CID67530357
Molecular FormulaC39H30N6O11
Molecular Weight758.70 g/mol
Exact Mass758.20
IUPAC Name[(2R,3S,4R,5R)-5-(6-amino-2-nitropurin-9-yl)-3,5-dibenzoyl-4-benzoyloxy-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate
SMILESCO[C@@]1(OC(=O)c2ccccc2)[C@@](OC(=O)c2ccccc2)(C(=O)c2ccccc2)[C@@H](CO)O[C@@]1(C(=O)c1ccccc1)n1cnc2c(N)nc([N+](=O)[O-])nc21
InChIInChI=1S/C39H30N6O11/c1-53-39(56-35(50)27-20-12-5-13-21-27)37(30(47)24-14-6-2-7-15-24,55-34(49)26-18-10-4-11-19-26)28(22-46)54-38(39,31(48)25-16-8-3-9-17-25)44-23-41-29-32(40)42-36(45(51)52)43-33(29)44/h2-21,23,28,46H,22H2,1H3,(H2,40,42,43)/t28-,37+,38-,39-/m1/s1
InChIKeyXVCKIEYSDHGIFK-JIPMINFSSA-N
XLogP3.92
TPSA238.19 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.70
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-amino-2-nitropurin-9-yl)-3,5-dibenzoyl-4-benzoyloxy-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-amino-2-nitropurin-9-yl)-3,5-dibenzoyl-4-benzoyloxy-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate (CID 67530357) is [(2R,3S,4R,5R)-5-(6-amino-2-nitropurin-9-yl)-3,5-dibenzoyl-4-benzoyloxy-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-amino-2-nitropurin-9-yl)-3,5-dibenzoyl-4-benzoyloxy-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-amino-2-nitropurin-9-yl)-3,5-dibenzoyl-4-benzoyloxy-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate is CO[C@@]1(OC(=O)c2ccccc2)[C@@](OC(=O)c2ccccc2)(C(=O)c2ccccc2)[C@@H](CO)O[C@@]1(C(=O)c1ccccc1)n1cnc2c(N)nc([N+](=O)[O-])nc21.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-amino-2-nitropurin-9-yl)-3,5-dibenzoyl-4-benzoyloxy-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate?
The InChIKey is XVCKIEYSDHGIFK-JIPMINFSSA-N. The full InChI is InChI=1S/C39H30N6O11/c1-53-39(56-35(50)27-20-12-5-13-21-27)37(30(47)24-14-6-2-7-15-24,55-34(49)26-18-10-4-11-19-26)28(22-46)54-38(39,31(48)25-16-8-3-9-17-25)44-23-41-29-32(40)42-36(45(51)52)43-33(29)44/h2-21,23,28,46H,22H2,1H3,(H2,40,42,43)/t28-,37+,38-,39-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-amino-2-nitropurin-9-yl)-3,5-dibenzoyl-4-benzoyloxy-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate?
[(2R,3S,4R,5R)-5-(6-amino-2-nitropurin-9-yl)-3,5-dibenzoyl-4-benzoyloxy-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate has a molecular weight of 758.70 g/mol, XLogP of 3.92, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-amino-2-nitropurin-9-yl)-3,5-dibenzoyl-4-benzoyloxy-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate is sourced from PubChem (CID 67530357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).