bis[(1R)-2-cyano-1-phenylethyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate

C64H62N2O24P6 — CID 71770715

IUPACbis[(1R)-2-cyano-1-phenylethyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate
SMILESN#CC[C@@H](OP(=O)(OC1[C@H](OP2(=O)OCc3ccccc3CO2)[C@H](OP2(=O)OCc3ccccc3CO2)C(OP2(=O)OCc3ccccc3CO2)[C@H](OP2(=O)OCc3ccccc3CO2)[C@H]1OP1(=O)OCc2ccccc2CO1)O[C@H](CC#N)c1ccccc1)c1ccccc1
InChIInChI=1S/C64H62N2O24P6/c65-33-31-57(45-17-3-1-4-18-45)83-96(72,84-58(32-34-66)46-19-5-2-6-20-46)90-64-62(88-94(70)79-41-53-27-13-14-28-54(53)42-80-94)60(86-92(68)75-37-49-23-9-10-24-50(49)38-76-92)59(85-91(67)73-35-47-21-7-8-22-48(47)36-74-91)61(87-93(69)77-39-51-25-11-12-26-52(51)40-78-93)63(64)89-95(71)81-43-55-29-15-16-30-56(55)44-82-95/h1-30,57-64H,31-32,35-44H2/t57-,58-,59?,60-,61+,62-,63-,64?/m1/s1
InChIKeyTZAJNBAQUKNGAK-ZHBMFTPXSA-N
MW1429.03 g/mol
LogP16.04
Rot. Bonds20

About bis[(1R)-2-cyano-1-phenylethyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate

bis[(1R)-2-cyano-1-phenylethyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate (PubChem CID 71770715) has the molecular formula C64H62N2O24P6 and a molecular weight of 1429.03 g/mol. Its IUPAC name is bis[(1R)-2-cyano-1-phenylethyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate.

Molecular Properties

Compound Namebis[(1R)-2-cyano-1-phenylethyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate
PubChem CID71770715
Molecular FormulaC64H62N2O24P6
Molecular Weight1429.03 g/mol
Exact Mass1428.21
IUPAC Namebis[(1R)-2-cyano-1-phenylethyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate
SMILESN#CC[C@@H](OP(=O)(OC1[C@H](OP2(=O)OCc3ccccc3CO2)[C@H](OP2(=O)OCc3ccccc3CO2)C(OP2(=O)OCc3ccccc3CO2)[C@H](OP2(=O)OCc3ccccc3CO2)[C@H]1OP1(=O)OCc2ccccc2CO1)O[C@H](CC#N)c1ccccc1)c1ccccc1
InChIInChI=1S/C64H62N2O24P6/c65-33-31-57(45-17-3-1-4-18-45)83-96(72,84-58(32-34-66)46-19-5-2-6-20-46)90-64-62(88-94(70)79-41-53-27-13-14-28-54(53)42-80-94)60(86-92(68)75-37-49-23-9-10-24-50(49)38-76-92)59(85-91(67)73-35-47-21-7-8-22-48(47)36-74-91)61(87-93(69)77-39-51-25-11-12-26-52(51)40-78-93)63(64)89-95(71)81-43-55-29-15-16-30-56(55)44-82-95/h1-30,57-64H,31-32,35-44H2/t57-,58-,59?,60-,61+,62-,63-,64?/m1/s1
InChIKeyTZAJNBAQUKNGAK-ZHBMFTPXSA-N
XLogP16.04
TPSA316.14 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds20
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001429.03
LogP ≤ 516.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze bis[(1R)-2-cyano-1-phenylethyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate with MolForge

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Related Compounds

myo-Inositol 1,2,3,4,5,6-Hexakis[bis(phenylmethyl) Phosphate]
CID 59780370
Dibenzyl [2,3,4-tris[bis(phenylmethoxy)phosphoryloxy]-5,6-bis[[methyl(phenylmethoxy)phosphoryl]oxy]cyclohexyl] phosphate
CID 89707423
Dibenzyl [10-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4,15-dimethoxy-13-oxido-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4lambda5,6lambda5,13lambda5,15lambda5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl] phosphate
CID 143717570
Hexasodium;[2,3-bis[[hydroxy(oxido)phosphoryl]oxy]-4,5,6-triphosphonatooxycyclohexyl] phosphate;cyclohexane-1,2,3,4,5,6-hexol;dibenzyl [2,3,4,5,6-pentakis[bis(phenylmethoxy)phosphoryloxy]cyclohexyl] phosphate;bis(4-hydroxy-6,11,13,18,20-pentaoxido-3,5,7,10,12,14,17,19,21-nonaoxa-4lambda5,6lambda5,11lambda5,13lambda5,18lambda5,20lambda5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide)
CID 161807524
dibenzyl [(1S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohex-2-en-1-yl] phosphate
CID 10510257
dibenzyl [(1R,4R)-4-bis(phenylmethoxy)phosphoryloxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohex-2-en-1-yl] phosphate
CID 10534083
dibenzyl [(1S,2R,3S,4S,5R,6R)-4-bis(phenylmethoxy)phosphoryloxy-2,3-dihydroxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate
CID 10534161
dibenzyl [(1R,2S,3R,4R,5S,6S)-4-bis(phenylmethoxy)phosphoryloxy-2,3-dihydroxy-5,6-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate
CID 10677619
3-[(1R,2R,3R,4R,5S,6R)-3,4-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]-2,5,6-tris(phenylmethoxy)cyclohexyl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide
CID 10772344
3-[(1R,3R)-2,3-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide
CID 10842237
3-[2,3,4,5,6-Pentakis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide
CID 10855283
3-[(1R,3R,4S,6R)-2,5-diazido-3,4,6-tris[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide
CID 10953122

Frequently Asked Questions

What is the IUPAC name of bis[(1R)-2-cyano-1-phenylethyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate?
The IUPAC name of bis[(1R)-2-cyano-1-phenylethyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate (CID 71770715) is bis[(1R)-2-cyano-1-phenylethyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate.
What is the SMILES notation for bis[(1R)-2-cyano-1-phenylethyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate?
The canonical SMILES for bis[(1R)-2-cyano-1-phenylethyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate is N#CC[C@@H](OP(=O)(OC1[C@H](OP2(=O)OCc3ccccc3CO2)[C@H](OP2(=O)OCc3ccccc3CO2)C(OP2(=O)OCc3ccccc3CO2)[C@H](OP2(=O)OCc3ccccc3CO2)[C@H]1OP1(=O)OCc2ccccc2CO1)O[C@H](CC#N)c1ccccc1)c1ccccc1.
What is the InChIKey of bis[(1R)-2-cyano-1-phenylethyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate?
The InChIKey is TZAJNBAQUKNGAK-ZHBMFTPXSA-N. The full InChI is InChI=1S/C64H62N2O24P6/c65-33-31-57(45-17-3-1-4-18-45)83-96(72,84-58(32-34-66)46-19-5-2-6-20-46)90-64-62(88-94(70)79-41-53-27-13-14-28-54(53)42-80-94)60(86-92(68)75-37-49-23-9-10-24-50(49)38-76-92)59(85-91(67)73-35-47-21-7-8-22-48(47)36-74-91)61(87-93(69)77-39-51-25-11-12-26-52(51)40-78-93)63(64)89-95(71)81-43-55-29-15-16-30-56(55)44-82-95/h1-30,57-64H,31-32,35-44H2/t57-,58-,59?,60-,61+,62-,63-,64?/m1/s1.
What are the key properties of bis[(1R)-2-cyano-1-phenylethyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate?
bis[(1R)-2-cyano-1-phenylethyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate has a molecular weight of 1429.03 g/mol, XLogP of 16.04, 20 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1R)-2-cyano-1-phenylethyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl] phosphate is sourced from PubChem (CID 71770715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).