benzaldehyde;[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl] trifluoromethanesulfonate;2-[9-[(2R,3R,4R,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate;3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one

C155H144F3N11O31S — CID 163760415

IUPACbenzaldehyde;[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl] trifluoromethanesulfonate;2-[9-[(2R,3R,4R,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate;3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)n(CCO)cnc43)[C@H](OC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@@H]2OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)n(CCOC(=O)c5ccccc5)cnc43)[C@H](OC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c3N=CCC4=O)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.O=Cc1ccccc1
InChIInChI=1S/C61H56N4O11.C55H51F3N4O12S.C32H31N3O7.C7H6O/c1-69-48-28-20-44(21-29-48)60(42-16-10-6-11-17-42,45-22-30-49(70-2)31-23-45)74-38-52-54(66)55(58(75-52)65-40-62-53-56(65)63-39-64(57(53)67)36-37-73-59(68)41-14-8-5-9-15-41)76-61(43-18-12-7-13-19-43,46-24-32-50(71-3)33-25-46)47-26-34-51(72-4)35-27-47;1-67-42-23-15-38(16-24-42)53(36-11-7-5-8-12-36,39-17-25-43(68-2)26-18-39)71-33-46-48(74-75(65,66)55(56,57)58)49(52(72-46)62-35-59-47-50(62)60-34-61(31-32-63)51(47)64)73-54(37-13-9-6-10-14-37,40-19-27-44(69-3)28-20-40)41-21-29-45(70-4)30-22-41;1-39-23-12-8-21(9-13-23)32(20-6-4-3-5-7-20,22-10-14-24(40-2)15-11-22)41-18-26-28(37)29(38)31(42-26)35-19-34-27-25(36)16-17-33-30(27)35;8-6-7-4-2-1-3-5-7/h5-35,39-40,52,54-55,58,66H,36-38H2,1-4H3;5-30,34-35,46,48-49,52,63H,31-33H2,1-4H3;3-15,17,19,26,28-29,31,37-38H,16,18H2,1-2H3;1-6H/t52-,54-,55-,58-;46-,48-,49-,52-;26-,28-,29-,31-;/m111./s1
InChIKeyLXSHMOJJBMBCQN-GXBVOFQPSA-N
MW2745.96 g/mol
LogP22.58
Rot. Bonds50

About benzaldehyde;[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl] trifluoromethanesulfonate;2-[9-[(2R,3R,4R,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate;3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one

benzaldehyde;[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl] trifluoromethanesulfonate;2-[9-[(2R,3R,4R,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate;3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one (PubChem CID 163760415) has the molecular formula C155H144F3N11O31S and a molecular weight of 2745.96 g/mol. Its IUPAC name is benzaldehyde;[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl] trifluoromethanesulfonate;2-[9-[(2R,3R,4R,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate;3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one.

Molecular Properties

Compound Namebenzaldehyde;[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl] trifluoromethanesulfonate;2-[9-[(2R,3R,4R,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate;3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one
PubChem CID163760415
Molecular FormulaC155H144F3N11O31S
Molecular Weight2745.96 g/mol
Exact Mass2743.97
IUPAC Namebenzaldehyde;[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl] trifluoromethanesulfonate;2-[9-[(2R,3R,4R,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate;3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)n(CCO)cnc43)[C@H](OC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@@H]2OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)n(CCOC(=O)c5ccccc5)cnc43)[C@H](OC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c3N=CCC4=O)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.O=Cc1ccccc1
InChIInChI=1S/C61H56N4O11.C55H51F3N4O12S.C32H31N3O7.C7H6O/c1-69-48-28-20-44(21-29-48)60(42-16-10-6-11-17-42,45-22-30-49(70-2)31-23-45)74-38-52-54(66)55(58(75-52)65-40-62-53-56(65)63-39-64(57(53)67)36-37-73-59(68)41-14-8-5-9-15-41)76-61(43-18-12-7-13-19-43,46-24-32-50(71-3)33-25-46)47-26-34-51(72-4)35-27-47;1-67-42-23-15-38(16-24-42)53(36-11-7-5-8-12-36,39-17-25-43(68-2)26-18-39)71-33-46-48(74-75(65,66)55(56,57)58)49(52(72-46)62-35-59-47-50(62)60-34-61(31-32-63)51(47)64)73-54(37-13-9-6-10-14-37,40-19-27-44(69-3)28-20-40)41-21-29-45(70-4)30-22-41;1-39-23-12-8-21(9-13-23)32(20-6-4-3-5-7-20,22-10-14-24(40-2)15-11-22)41-18-26-28(37)29(38)31(42-26)35-19-34-27-25(36)16-17-33-30(27)35;8-6-7-4-2-1-3-5-7/h5-35,39-40,52,54-55,58,66H,36-38H2,1-4H3;5-30,34-35,46,48-49,52,63H,31-33H2,1-4H3;3-15,17,19,26,28-29,31,37-38H,16,18H2,1-2H3;1-6H/t52-,54-,55-,58-;46-,48-,49-,52-;26-,28-,29-,31-;/m111./s1
InChIKeyLXSHMOJJBMBCQN-GXBVOFQPSA-N
XLogP22.58
TPSA486.47 Ų
H-Bond Donors4
H-Bond Acceptors42
Rotatable Bonds50
Heavy Atoms201
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002745.96
LogP ≤ 522.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze benzaldehyde;[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl] trifluoromethanesulfonate;2-[9-[(2R,3R,4R,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate;3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl] trifluoromethanesulfonate;2-[9-[(2R,3R,4R,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate;3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one?
The IUPAC name of benzaldehyde;[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl] trifluoromethanesulfonate;2-[9-[(2R,3R,4R,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate;3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one (CID 163760415) is benzaldehyde;[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl] trifluoromethanesulfonate;2-[9-[(2R,3R,4R,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate;3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one.
What is the SMILES notation for benzaldehyde;[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl] trifluoromethanesulfonate;2-[9-[(2R,3R,4R,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate;3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one?
The canonical SMILES for benzaldehyde;[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl] trifluoromethanesulfonate;2-[9-[(2R,3R,4R,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate;3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)n(CCO)cnc43)[C@H](OC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@@H]2OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)n(CCOC(=O)c5ccccc5)cnc43)[C@H](OC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c3N=CCC4=O)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl] trifluoromethanesulfonate;2-[9-[(2R,3R,4R,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate;3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one?
The InChIKey is LXSHMOJJBMBCQN-GXBVOFQPSA-N. The full InChI is InChI=1S/C61H56N4O11.C55H51F3N4O12S.C32H31N3O7.C7H6O/c1-69-48-28-20-44(21-29-48)60(42-16-10-6-11-17-42,45-22-30-49(70-2)31-23-45)74-38-52-54(66)55(58(75-52)65-40-62-53-56(65)63-39-64(57(53)67)36-37-73-59(68)41-14-8-5-9-15-41)76-61(43-18-12-7-13-19-43,46-24-32-50(71-3)33-25-46)47-26-34-51(72-4)35-27-47;1-67-42-23-15-38(16-24-42)53(36-11-7-5-8-12-36,39-17-25-43(68-2)26-18-39)71-33-46-48(74-75(65,66)55(56,57)58)49(52(72-46)62-35-59-47-50(62)60-34-61(31-32-63)51(47)64)73-54(37-13-9-6-10-14-37,40-19-27-44(69-3)28-20-40)41-21-29-45(70-4)30-22-41;1-39-23-12-8-21(9-13-23)32(20-6-4-3-5-7-20,22-10-14-24(40-2)15-11-22)41-18-26-28(37)29(38)31(42-26)35-19-34-27-25(36)16-17-33-30(27)35;8-6-7-4-2-1-3-5-7/h5-35,39-40,52,54-55,58,66H,36-38H2,1-4H3;5-30,34-35,46,48-49,52,63H,31-33H2,1-4H3;3-15,17,19,26,28-29,31,37-38H,16,18H2,1-2H3;1-6H/t52-,54-,55-,58-;46-,48-,49-,52-;26-,28-,29-,31-;/m111./s1.
What are the key properties of benzaldehyde;[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl] trifluoromethanesulfonate;2-[9-[(2R,3R,4R,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate;3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one?
benzaldehyde;[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl] trifluoromethanesulfonate;2-[9-[(2R,3R,4R,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate;3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one has a molecular weight of 2745.96 g/mol, XLogP of 22.58, 50 rotatable bonds, 4 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl] trifluoromethanesulfonate;2-[9-[(2R,3R,4R,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate;3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one is sourced from PubChem (CID 163760415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).