(2R,3R,4R,5R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane

C58H51ClF3N11O15 — CID 161452522

IUPAC(2R,3R,4R,5R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane
SMILESC.CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)nc(Oc3ccc(Cl)c(C(F)(F)F)c3)nc21.CO[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(N(C(=O)c3ccccc3)C(=O)c3ccccc3)nc([N+](=O)[O-])nc21
InChIInChI=1S/C39H30N6O10.C18H17ClF3N5O5.CH4/c1-52-31-30(55-38(49)27-20-12-5-13-21-27)28(22-53-37(48)26-18-10-4-11-19-26)54-36(31)43-23-40-29-32(43)41-39(45(50)51)42-33(29)44(34(46)24-14-6-2-7-15-24)35(47)25-16-8-3-9-17-25;1-30-13-12(29)10(5-28)32-16(13)27-6-24-11-14(23)25-17(26-15(11)27)31-7-2-3-9(19)8(4-7)18(20,21)22;/h2-21,23,28,30-31,36H,22H2,1H3;2-4,6,10,12-13,16,28-29H,5H2,1H3,(H2,23,25,26);1H4/t28-,30-,31-,36-;10-,12-,13-,16-;/m11./s1
InChIKeyWASJUCSQRPTMAD-NQEUGQLSSA-N
MW1234.55 g/mol
LogP7.99
Rot. Bonds16

About (2R,3R,4R,5R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane

(2R,3R,4R,5R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane (PubChem CID 161452522) has the molecular formula C58H51ClF3N11O15 and a molecular weight of 1234.55 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane
PubChem CID161452522
Molecular FormulaC58H51ClF3N11O15
Molecular Weight1234.55 g/mol
Exact Mass1233.32
IUPAC Name(2R,3R,4R,5R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane
SMILESC.CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)nc(Oc3ccc(Cl)c(C(F)(F)F)c3)nc21.CO[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(N(C(=O)c3ccccc3)C(=O)c3ccccc3)nc([N+](=O)[O-])nc21
InChIInChI=1S/C39H30N6O10.C18H17ClF3N5O5.CH4/c1-52-31-30(55-38(49)27-20-12-5-13-21-27)28(22-53-37(48)26-18-10-4-11-19-26)54-36(31)43-23-40-29-32(43)41-39(45(50)51)42-33(29)44(34(46)24-14-6-2-7-15-24)35(47)25-16-8-3-9-17-25;1-30-13-12(29)10(5-28)32-16(13)27-6-24-11-14(23)25-17(26-15(11)27)31-7-2-3-9(19)8(4-7)18(20,21)22;/h2-21,23,28,30-31,36H,22H2,1H3;2-4,6,10,12-13,16,28-29H,5H2,1H3,(H2,23,25,26);1H4/t28-,30-,31-,36-;10-,12-,13-,16-;/m11./s1
InChIKeyWASJUCSQRPTMAD-NQEUGQLSSA-N
XLogP7.99
TPSA332.95 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001234.55
LogP ≤ 57.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane with MolForge

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Related Compounds

tert-butyl N-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 155613875
tert-butyl N-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 155613892
(2R,3R,4S,5R)-2-[6-amino-2-(2,2,3,3,3-pentafluoropropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;benzoyl chloride;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate
CID 157353582
(2R,3R,4R,5R)-5-[6-amino-2-(2,2,3,3-tetrafluorocyclobutyl)oxypurin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane
CID 157947782
1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;N-[3-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide
CID 157966548
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
(2R,3R,4S,5R)-2-[6-amino-2-[3,5-bis(trifluoromethyl)phenoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate
CID 158425616
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-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
CID 160298840
1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;N-[3-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane
CID 161108789
N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 161588691
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate
CID 167380044
Einecs 280-203-0
CID 16162023

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane?
The IUPAC name of (2R,3R,4R,5R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane (CID 161452522) is (2R,3R,4R,5R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane.
What is the SMILES notation for (2R,3R,4R,5R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane?
The canonical SMILES for (2R,3R,4R,5R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane is C.CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)nc(Oc3ccc(Cl)c(C(F)(F)F)c3)nc21.CO[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(N(C(=O)c3ccccc3)C(=O)c3ccccc3)nc([N+](=O)[O-])nc21.
What is the InChIKey of (2R,3R,4R,5R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane?
The InChIKey is WASJUCSQRPTMAD-NQEUGQLSSA-N. The full InChI is InChI=1S/C39H30N6O10.C18H17ClF3N5O5.CH4/c1-52-31-30(55-38(49)27-20-12-5-13-21-27)28(22-53-37(48)26-18-10-4-11-19-26)54-36(31)43-23-40-29-32(43)41-39(45(50)51)42-33(29)44(34(46)24-14-6-2-7-15-24)35(47)25-16-8-3-9-17-25;1-30-13-12(29)10(5-28)32-16(13)27-6-24-11-14(23)25-17(26-15(11)27)31-7-2-3-9(19)8(4-7)18(20,21)22;/h2-21,23,28,30-31,36H,22H2,1H3;2-4,6,10,12-13,16,28-29H,5H2,1H3,(H2,23,25,26);1H4/t28-,30-,31-,36-;10-,12-,13-,16-;/m11./s1.
What are the key properties of (2R,3R,4R,5R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane?
(2R,3R,4R,5R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane has a molecular weight of 1234.55 g/mol, XLogP of 7.99, 16 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane is sourced from PubChem (CID 161452522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).