[(2R,3R,4R,5R)-4-benzoyloxy-5-[2-chloro-6-(methoxyamino)purin-9-yl]-2-ethenyloxolan-3-yl] benzoate

C26H22ClN5O6 — CID 22868440

IUPAC[(2R,3R,4R,5R)-4-benzoyloxy-5-[2-chloro-6-(methoxyamino)purin-9-yl]-2-ethenyloxolan-3-yl] benzoate
SMILESC=C[C@H]1O[C@@H](n2cnc3c(NOC)nc(Cl)nc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C26H22ClN5O6/c1-3-17-19(37-24(33)15-10-6-4-7-11-15)20(38-25(34)16-12-8-5-9-13-16)23(36-17)32-14-28-18-21(31-35-2)29-26(27)30-22(18)32/h3-14,17,19-20,23H,1H2,2H3,(H,29,30,31)/t17-,19-,20-,23-/m1/s1
InChIKeyPFDRMQRZGKIRFG-ZDXOVATRSA-N
MW535.94 g/mol
LogP3.99
Rot. Bonds8

About [(2R,3R,4R,5R)-4-benzoyloxy-5-[2-chloro-6-(methoxyamino)purin-9-yl]-2-ethenyloxolan-3-yl] benzoate

[(2R,3R,4R,5R)-4-benzoyloxy-5-[2-chloro-6-(methoxyamino)purin-9-yl]-2-ethenyloxolan-3-yl] benzoate (PubChem CID 22868440) has the molecular formula C26H22ClN5O6 and a molecular weight of 535.94 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-benzoyloxy-5-[2-chloro-6-(methoxyamino)purin-9-yl]-2-ethenyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-benzoyloxy-5-[2-chloro-6-(methoxyamino)purin-9-yl]-2-ethenyloxolan-3-yl] benzoate
PubChem CID22868440
Molecular FormulaC26H22ClN5O6
Molecular Weight535.94 g/mol
Exact Mass535.13
IUPAC Name[(2R,3R,4R,5R)-4-benzoyloxy-5-[2-chloro-6-(methoxyamino)purin-9-yl]-2-ethenyloxolan-3-yl] benzoate
SMILESC=C[C@H]1O[C@@H](n2cnc3c(NOC)nc(Cl)nc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C26H22ClN5O6/c1-3-17-19(37-24(33)15-10-6-4-7-11-15)20(38-25(34)16-12-8-5-9-13-16)23(36-17)32-14-28-18-21(31-35-2)29-26(27)30-22(18)32/h3-14,17,19-20,23H,1H2,2H3,(H,29,30,31)/t17-,19-,20-,23-/m1/s1
InChIKeyPFDRMQRZGKIRFG-ZDXOVATRSA-N
XLogP3.99
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.94
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-6-(methoxyamino)purin-9-yl]-5-ethenyloxolane-3,4-diol
CID 23361908
[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
[4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-iodopurin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate
CID 22972468
[(2R,4S,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluorooxolan-2-yl]methyl benzoate
CID 58776118
[(2S,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2-(3-ethyl-1,2-oxazol-5-yl)oxolan-3-yl] acetate
CID 11039472
[(2R,3R,4S,5R)-4-benzoyloxy-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3-fluorooxolan-2-yl]methyl benzoate
CID 101334767
[(1R,2S,8R)-8-(2-amino-6-chloropurin-9-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
CID 89335815
(2R,5R)-2-[2-chloro-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-9-yl]-5-ethenyloxolane-3,4-diol
CID 57191238
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 97043073

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-benzoyloxy-5-[2-chloro-6-(methoxyamino)purin-9-yl]-2-ethenyloxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5R)-4-benzoyloxy-5-[2-chloro-6-(methoxyamino)purin-9-yl]-2-ethenyloxolan-3-yl] benzoate (CID 22868440) is [(2R,3R,4R,5R)-4-benzoyloxy-5-[2-chloro-6-(methoxyamino)purin-9-yl]-2-ethenyloxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-benzoyloxy-5-[2-chloro-6-(methoxyamino)purin-9-yl]-2-ethenyloxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-4-benzoyloxy-5-[2-chloro-6-(methoxyamino)purin-9-yl]-2-ethenyloxolan-3-yl] benzoate is C=C[C@H]1O[C@@H](n2cnc3c(NOC)nc(Cl)nc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-4-benzoyloxy-5-[2-chloro-6-(methoxyamino)purin-9-yl]-2-ethenyloxolan-3-yl] benzoate?
The InChIKey is PFDRMQRZGKIRFG-ZDXOVATRSA-N. The full InChI is InChI=1S/C26H22ClN5O6/c1-3-17-19(37-24(33)15-10-6-4-7-11-15)20(38-25(34)16-12-8-5-9-13-16)23(36-17)32-14-28-18-21(31-35-2)29-26(27)30-22(18)32/h3-14,17,19-20,23H,1H2,2H3,(H,29,30,31)/t17-,19-,20-,23-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-benzoyloxy-5-[2-chloro-6-(methoxyamino)purin-9-yl]-2-ethenyloxolan-3-yl] benzoate?
[(2R,3R,4R,5R)-4-benzoyloxy-5-[2-chloro-6-(methoxyamino)purin-9-yl]-2-ethenyloxolan-3-yl] benzoate has a molecular weight of 535.94 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-benzoyloxy-5-[2-chloro-6-(methoxyamino)purin-9-yl]-2-ethenyloxolan-3-yl] benzoate is sourced from PubChem (CID 22868440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).