[(2R,5S)-5-(6-amino-2-chloropurin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate

C31H24ClN5O7 — CID 88559361

IUPAC[(2R,5S)-5-(6-amino-2-chloropurin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
SMILESNc1nc(Cl)nc2ncn([C@H]3O[C@H](COC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)c12
InChIInChI=1S/C31H24ClN5O7/c32-31-35-25(33)22-26(36-31)34-17-37(22)27-24(44-30(40)20-14-8-3-9-15-20)23(43-29(39)19-12-6-2-7-13-19)21(42-27)16-41-28(38)18-10-4-1-5-11-18/h1-15,17,21,23-24,27H,16H2,(H2,33,35,36)/t21-,23?,24?,27+/m1/s1
InChIKeyPDRZGHMHFODIPE-QOBJACCBSA-N
MW614.01 g/mol
LogP4.27
Rot. Bonds8

About [(2R,5S)-5-(6-amino-2-chloropurin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate

[(2R,5S)-5-(6-amino-2-chloropurin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate (PubChem CID 88559361) has the molecular formula C31H24ClN5O7 and a molecular weight of 614.01 g/mol. Its IUPAC name is [(2R,5S)-5-(6-amino-2-chloropurin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,5S)-5-(6-amino-2-chloropurin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
PubChem CID88559361
Molecular FormulaC31H24ClN5O7
Molecular Weight614.01 g/mol
Exact Mass613.14
IUPAC Name[(2R,5S)-5-(6-amino-2-chloropurin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
SMILESNc1nc(Cl)nc2ncn([C@H]3O[C@H](COC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)c12
InChIInChI=1S/C31H24ClN5O7/c32-31-35-25(33)22-26(36-31)34-17-37(22)27-24(44-30(40)20-14-8-3-9-15-20)23(43-29(39)19-12-6-2-7-13-19)21(42-27)16-41-28(38)18-10-4-1-5-11-18/h1-15,17,21,23-24,27H,16H2,(H2,33,35,36)/t21-,23?,24?,27+/m1/s1
InChIKeyPDRZGHMHFODIPE-QOBJACCBSA-N
XLogP4.27
TPSA157.75 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.01
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,5R)-5-(6-amino-2-chloropurin-7-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 58049086
[3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 73063998
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 142723620
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10257522
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
[(2S,3R,4S,5S)-4-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10625008
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl benzoate
CID 14652461
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59837284
[3,4-dibenzoyloxy-5-(4,5-dicyanoimidazol-1-yl)oxolan-2-yl]methyl benzoate
CID 23448719
[(2S,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
CID 10837334
[(2R,3S,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 163199379

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-(6-amino-2-chloropurin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,5S)-5-(6-amino-2-chloropurin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate (CID 88559361) is [(2R,5S)-5-(6-amino-2-chloropurin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,5S)-5-(6-amino-2-chloropurin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,5S)-5-(6-amino-2-chloropurin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate is Nc1nc(Cl)nc2ncn([C@H]3O[C@H](COC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)c12.
What is the InChIKey of [(2R,5S)-5-(6-amino-2-chloropurin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
The InChIKey is PDRZGHMHFODIPE-QOBJACCBSA-N. The full InChI is InChI=1S/C31H24ClN5O7/c32-31-35-25(33)22-26(36-31)34-17-37(22)27-24(44-30(40)20-14-8-3-9-15-20)23(43-29(39)19-12-6-2-7-13-19)21(42-27)16-41-28(38)18-10-4-1-5-11-18/h1-15,17,21,23-24,27H,16H2,(H2,33,35,36)/t21-,23?,24?,27+/m1/s1.
What are the key properties of [(2R,5S)-5-(6-amino-2-chloropurin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
[(2R,5S)-5-(6-amino-2-chloropurin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate has a molecular weight of 614.01 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-(6-amino-2-chloropurin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 88559361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).