[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] dibenzyl phosphate

C60H56N5O11P — CID 10898411

IUPAC[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] dibenzyl phosphate
SMILESCOc1ccc(CO[C@@H]2[C@H](OP(=O)(OCc3ccccc3)OCc3ccccc3)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O[C@H]2n2cnc3c(NC(=O)c4ccccc4)ncnc32)cc1
InChIInChI=1S/C60H56N5O11P/c1-68-49-30-24-44(25-31-49)36-71-55-54(76-77(67,73-37-42-16-8-4-9-17-42)74-38-43-18-10-5-11-19-43)52(75-59(55)65-41-63-53-56(61-40-62-57(53)65)64-58(66)45-20-12-6-13-21-45)39-72-60(46-22-14-7-15-23-46,47-26-32-50(69-2)33-27-47)48-28-34-51(70-3)35-29-48/h4-35,40-41,52,54-55,59H,36-39H2,1-3H3,(H,61,62,64,66)/t52-,54-,55-,59-/m1/s1
InChIKeySPGDMKQCDULHDI-IKGFSGJXSA-N
MW1054.11 g/mol
LogP11.52
Rot. Bonds23

About [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] dibenzyl phosphate

[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] dibenzyl phosphate (PubChem CID 10898411) has the molecular formula C60H56N5O11P and a molecular weight of 1054.11 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] dibenzyl phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] dibenzyl phosphate
PubChem CID10898411
Molecular FormulaC60H56N5O11P
Molecular Weight1054.11 g/mol
Exact Mass1053.37
IUPAC Name[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] dibenzyl phosphate
SMILESCOc1ccc(CO[C@@H]2[C@H](OP(=O)(OCc3ccccc3)OCc3ccccc3)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O[C@H]2n2cnc3c(NC(=O)c4ccccc4)ncnc32)cc1
InChIInChI=1S/C60H56N5O11P/c1-68-49-30-24-44(25-31-49)36-71-55-54(76-77(67,73-37-42-16-8-4-9-17-42)74-38-43-18-10-5-11-19-43)52(75-59(55)65-41-63-53-56(61-40-62-57(53)65)64-58(66)45-20-12-6-13-21-45)39-72-60(46-22-14-7-15-23-46,47-26-32-50(69-2)33-27-47)48-28-34-51(70-3)35-29-48/h4-35,40-41,52,54-55,59H,36-39H2,1-3H3,(H,61,62,64,66)/t52-,54-,55-,59-/m1/s1
InChIKeySPGDMKQCDULHDI-IKGFSGJXSA-N
XLogP11.52
TPSA172.84 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001054.11
LogP ≤ 511.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] dibenzyl phosphate with MolForge

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Related Compounds

N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 127258200
N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99650396
N-[9-[(2R,3R,4S)-3,4-bis[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxetan-2-yl]purin-6-yl]benzamide
CID 10463457
N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-yl]benzamide
CID 163335547
[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate
CID 66842606
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]phosphonic acid
CID 174995481
N-[9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 14805376
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 172642379
N-[9-[(2R,3S,4R,5R)-3-hydroxy-4-iodo-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 14805360
azane;[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 172818346
N-[9-[(2R,4S,5S)-4-amino-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 102034311
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10628795

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] dibenzyl phosphate?
The IUPAC name of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] dibenzyl phosphate (CID 10898411) is [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] dibenzyl phosphate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] dibenzyl phosphate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] dibenzyl phosphate is COc1ccc(CO[C@@H]2[C@H](OP(=O)(OCc3ccccc3)OCc3ccccc3)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O[C@H]2n2cnc3c(NC(=O)c4ccccc4)ncnc32)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] dibenzyl phosphate?
The InChIKey is SPGDMKQCDULHDI-IKGFSGJXSA-N. The full InChI is InChI=1S/C60H56N5O11P/c1-68-49-30-24-44(25-31-49)36-71-55-54(76-77(67,73-37-42-16-8-4-9-17-42)74-38-43-18-10-5-11-19-43)52(75-59(55)65-41-63-53-56(61-40-62-57(53)65)64-58(66)45-20-12-6-13-21-45)39-72-60(46-22-14-7-15-23-46,47-26-32-50(69-2)33-27-47)48-28-34-51(70-3)35-29-48/h4-35,40-41,52,54-55,59H,36-39H2,1-3H3,(H,61,62,64,66)/t52-,54-,55-,59-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] dibenzyl phosphate?
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] dibenzyl phosphate has a molecular weight of 1054.11 g/mol, XLogP of 11.52, 23 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] dibenzyl phosphate is sourced from PubChem (CID 10898411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).