N'-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]purin-6-yl]-2,2,2-trifluoro-N'-methylacetohydrazide

C37H36F6N8O8 — CID 71546076

IUPACN'-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]purin-6-yl]-2,2,2-trifluoro-N'-methylacetohydrazide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N(C)NC(=O)C(F)(F)F)nc(N(C)NC(=O)C(F)(F)F)nc43)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C37H36F6N8O8/c1-49(47-32(54)36(38,39)40)29-26-30(46-34(45-29)50(2)48-33(55)37(41,42)43)51(19-44-26)31-28(53)27(52)25(59-31)18-58-35(20-8-6-5-7-9-20,21-10-14-23(56-3)15-11-21)22-12-16-24(57-4)17-13-22/h5-17,19,25,27-28,31,52-53H,18H2,1-4H3,(H,47,54)(H,48,55)/t25-,27-,28-,31-/m1/s1
InChIKeyKUKDIHYCJSVYTA-QWOIFIOOSA-N
MW834.73 g/mol
LogP3.53
Rot. Bonds13

About N'-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]purin-6-yl]-2,2,2-trifluoro-N'-methylacetohydrazide

N'-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]purin-6-yl]-2,2,2-trifluoro-N'-methylacetohydrazide (PubChem CID 71546076) has the molecular formula C37H36F6N8O8 and a molecular weight of 834.73 g/mol. Its IUPAC name is N'-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]purin-6-yl]-2,2,2-trifluoro-N'-methylacetohydrazide.

Molecular Properties

Compound NameN'-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]purin-6-yl]-2,2,2-trifluoro-N'-methylacetohydrazide
PubChem CID71546076
Molecular FormulaC37H36F6N8O8
Molecular Weight834.73 g/mol
Exact Mass834.26
IUPAC NameN'-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]purin-6-yl]-2,2,2-trifluoro-N'-methylacetohydrazide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N(C)NC(=O)C(F)(F)F)nc(N(C)NC(=O)C(F)(F)F)nc43)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C37H36F6N8O8/c1-49(47-32(54)36(38,39)40)29-26-30(46-34(45-29)50(2)48-33(55)37(41,42)43)51(19-44-26)31-28(53)27(52)25(59-31)18-58-35(20-8-6-5-7-9-20,21-10-14-23(56-3)15-11-21)22-12-16-24(57-4)17-13-22/h5-17,19,25,27-28,31,52-53H,18H2,1-4H3,(H,47,54)(H,48,55)/t25-,27-,28-,31-/m1/s1
InChIKeyKUKDIHYCJSVYTA-QWOIFIOOSA-N
XLogP3.53
TPSA185.66 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.73
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N'-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]purin-6-yl]-2,2,2-trifluoro-N'-methylacetohydrazide with MolForge

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Related Compounds

9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136918250
(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-imidazo[2,1-f]purin-3-yloxolane-3,4-diol
CID 135368424
2-trimethylsilylethyl N-[[6-amino-9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]carbamate
CID 151979938
(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-ol
CID 67203435
(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(6-methylpurin-9-yl)oxolan-3-ol
CID 134322341
N-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide
CID 170318633
N-[1-[(2S,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11093511
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,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 137166363
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-[1-[(2R,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 118705340

Frequently Asked Questions

What is the IUPAC name of N'-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]purin-6-yl]-2,2,2-trifluoro-N'-methylacetohydrazide?
The IUPAC name of N'-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]purin-6-yl]-2,2,2-trifluoro-N'-methylacetohydrazide (CID 71546076) is N'-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]purin-6-yl]-2,2,2-trifluoro-N'-methylacetohydrazide.
What is the SMILES notation for N'-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]purin-6-yl]-2,2,2-trifluoro-N'-methylacetohydrazide?
The canonical SMILES for N'-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]purin-6-yl]-2,2,2-trifluoro-N'-methylacetohydrazide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N(C)NC(=O)C(F)(F)F)nc(N(C)NC(=O)C(F)(F)F)nc43)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N'-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]purin-6-yl]-2,2,2-trifluoro-N'-methylacetohydrazide?
The InChIKey is KUKDIHYCJSVYTA-QWOIFIOOSA-N. The full InChI is InChI=1S/C37H36F6N8O8/c1-49(47-32(54)36(38,39)40)29-26-30(46-34(45-29)50(2)48-33(55)37(41,42)43)51(19-44-26)31-28(53)27(52)25(59-31)18-58-35(20-8-6-5-7-9-20,21-10-14-23(56-3)15-11-21)22-12-16-24(57-4)17-13-22/h5-17,19,25,27-28,31,52-53H,18H2,1-4H3,(H,47,54)(H,48,55)/t25-,27-,28-,31-/m1/s1.
What are the key properties of N'-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]purin-6-yl]-2,2,2-trifluoro-N'-methylacetohydrazide?
N'-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]purin-6-yl]-2,2,2-trifluoro-N'-methylacetohydrazide has a molecular weight of 834.73 g/mol, XLogP of 3.53, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]purin-6-yl]-2,2,2-trifluoro-N'-methylacetohydrazide is sourced from PubChem (CID 71546076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).