[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methyl benzoate

C54H46FN5O9 — CID 90247885

IUPAC[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
SMILESCCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@]1(C)OC(=O)c1ccccc1
InChIInChI=1S/C54H46FN5O9/c1-4-65-45-43-44(57-51(58-45)59-54(39-26-16-8-17-27-39,40-28-18-9-19-29-40)41-30-32-42(64-3)33-31-41)60(35-56-43)50-52(2,68-48(63)38-24-14-7-15-25-38)49(67-47(62)37-22-12-6-13-23-37)53(55,69-50)34-66-46(61)36-20-10-5-11-21-36/h5-33,35,49-50H,4,34H2,1-3H3,(H,57,58,59)/t49-,50+,52+,53+/m0/s1
InChIKeySXYSBEIIFUXTNZ-QXEVZKETSA-N
MW927.99 g/mol
LogP9.53
Rot. Bonds16

About [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methyl benzoate

[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 90247885) has the molecular formula C54H46FN5O9 and a molecular weight of 927.99 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
PubChem CID90247885
Molecular FormulaC54H46FN5O9
Molecular Weight927.99 g/mol
Exact Mass927.33
IUPAC Name[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
SMILESCCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@]1(C)OC(=O)c1ccccc1
InChIInChI=1S/C54H46FN5O9/c1-4-65-45-43-44(57-51(58-45)59-54(39-26-16-8-17-27-39,40-28-18-9-19-29-40)41-30-32-42(64-3)33-31-41)60(35-56-43)50-52(2,68-48(63)38-24-14-7-15-25-38)49(67-47(62)37-22-12-6-13-23-37)53(55,69-50)34-66-46(61)36-20-10-5-11-21-36/h5-33,35,49-50H,4,34H2,1-3H3,(H,57,58,59)/t49-,50+,52+,53+/m0/s1
InChIKeySXYSBEIIFUXTNZ-QXEVZKETSA-N
XLogP9.53
TPSA162.22 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.99
LogP ≤ 59.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methyl benzoate (CID 90247885) is [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methyl benzoate is CCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@]1(C)OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The InChIKey is SXYSBEIIFUXTNZ-QXEVZKETSA-N. The full InChI is InChI=1S/C54H46FN5O9/c1-4-65-45-43-44(57-51(58-45)59-54(39-26-16-8-17-27-39,40-28-18-9-19-29-40)41-30-32-42(64-3)33-31-41)60(35-56-43)50-52(2,68-48(63)38-24-14-7-15-25-38)49(67-47(62)37-22-12-6-13-23-37)53(55,69-50)34-66-46(61)36-20-10-5-11-21-36/h5-33,35,49-50H,4,34H2,1-3H3,(H,57,58,59)/t49-,50+,52+,53+/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methyl benzoate?
[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 927.99 g/mol, XLogP of 9.53, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 90247885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).