N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide

C57H50F6N10O12 — CID 158336928

IUPACN-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C(OC(F)(F)F)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)C1OC(F)(F)F)c1ccccc1
InChIInChI=1S/C39H34F3N5O7.C18H16F3N5O5/c1-50-28-17-13-26(14-18-28)38(25-11-7-4-8-12-25,27-15-19-29(51-2)20-16-27)52-21-30-32(48)33(54-39(40,41)42)37(53-30)47-23-45-31-34(43-22-44-35(31)47)46-36(49)24-9-5-3-6-10-24;19-18(20,21)31-13-12(28)10(6-27)30-17(13)26-8-24-11-14(22-7-23-15(11)26)25-16(29)9-4-2-1-3-5-9/h3-20,22-23,30,32-33,37,48H,21H2,1-2H3,(H,43,44,46,49);1-5,7-8,10,12-13,17,27-28H,6H2,(H,22,23,25,29)/t30-,32+,33?,37-;10-,12+,13?,17-/m11/s1
InChIKeyGQRRQLXJHVLRGU-SWGWBWRNSA-N
MW1181.07 g/mol
LogP7.50
Rot. Bonds17

About N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 158336928) has the molecular formula C57H50F6N10O12 and a molecular weight of 1181.07 g/mol. Its IUPAC name is N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide
PubChem CID158336928
Molecular FormulaC57H50F6N10O12
Molecular Weight1181.07 g/mol
Exact Mass1180.35
IUPAC NameN-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C(OC(F)(F)F)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)C1OC(F)(F)F)c1ccccc1
InChIInChI=1S/C39H34F3N5O7.C18H16F3N5O5/c1-50-28-17-13-26(14-18-28)38(25-11-7-4-8-12-25,27-15-19-29(51-2)20-16-27)52-21-30-32(48)33(54-39(40,41)42)37(53-30)47-23-45-31-34(43-22-44-35(31)47)46-36(49)24-9-5-3-6-10-24;19-18(20,21)31-13-12(28)10(6-27)30-17(13)26-8-24-11-14(22-7-23-15(11)26)25-16(29)9-4-2-1-3-5-9/h3-20,22-23,30,32-33,37,48H,21H2,1-2H3,(H,43,44,46,49);1-5,7-8,10,12-13,17,27-28H,6H2,(H,22,23,25,29)/t30-,32+,33?,37-;10-,12+,13?,17-/m11/s1
InChIKeyGQRRQLXJHVLRGU-SWGWBWRNSA-N
XLogP7.50
TPSA270.70 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001181.07
LogP ≤ 57.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide with MolForge

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Related Compounds

Adenosine, N-benzoyl-5'-O-(bis(4-methoxyphenyl)phenylmethyl)-2'-deoxy-
CID 2724489
dispiro[adamantane-2,2'-[1,3,5]trioxolane-4',1''-cyclohexane]-3''-yl N-[(1S)-1-{[(2S,3S,4R,5R)-5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]carbamoyl}-2-(4-methoxyphenyl)
CID 118320460
N-[(R)-5-(6-Cyclopentylamino-purin-9-yl)-4-hydroxy-2-hydroxymethyl-tetrahydro-furan-3-yl]-4-methoxy-benzamide
CID 44348504
N-benzoyl-N-[2-(dibenzoylamino)-9-[(1S,3R,4R,7S)-1-(hydroxymethyl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 56661911
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-methoxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide
CID 11731457
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-methoxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide
CID 11814031
N-[2-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethoxy]ethyl]-4-phenoxybenzamide
CID 44226761
N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenoxybenzamide
CID 44590523
(2S,5S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-(benzylamino)-N-[2-(4-methoxyphenyl)ethyl]hexanamide
CID 168286298
Adenosine, N-benzoyl-5'-O-(bis(4-methoxyphenyl)phenylmethyl)-2'-deoxy-, 3'-(2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite)
CID 9962711
N-(9-((2R,3R,4R,5R)-5-((bis(4-methoxyphenyl)-phenylmethoxy)methyl)-4-(2-cyanoethoxy-(di(propan-2-yl)amino)phosphanyl)oxy-3-fluorooxolan-2-yl)purin-6-yl)benzamide
CID 12042896
(1R,3R,4R,7S)-3-(6-N-Benzoyladenin-9-yl)-7-(2-cyanoethoxy(diisopropylamino)phosphinoxy)-1-(4,4'-dimethoxytrityloxymethyl)-2,5-dioxabicyclo(2.2.1)heptane
CID 13009021

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide (CID 158336928) is N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C(OC(F)(F)F)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)C1OC(F)(F)F)c1ccccc1.
What is the InChIKey of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is GQRRQLXJHVLRGU-SWGWBWRNSA-N. The full InChI is InChI=1S/C39H34F3N5O7.C18H16F3N5O5/c1-50-28-17-13-26(14-18-28)38(25-11-7-4-8-12-25,27-15-19-29(51-2)20-16-27)52-21-30-32(48)33(54-39(40,41)42)37(53-30)47-23-45-31-34(43-22-44-35(31)47)46-36(49)24-9-5-3-6-10-24;19-18(20,21)31-13-12(28)10(6-27)30-17(13)26-8-24-11-14(22-7-23-15(11)26)25-16(29)9-4-2-1-3-5-9/h3-20,22-23,30,32-33,37,48H,21H2,1-2H3,(H,43,44,46,49);1-5,7-8,10,12-13,17,27-28H,6H2,(H,22,23,25,29)/t30-,32+,33?,37-;10-,12+,13?,17-/m11/s1.
What are the key properties of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 1181.07 g/mol, XLogP of 7.50, 17 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 158336928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).