2-[(2R,3S,4R,5R)-4-(2-carboxyphenyl)-4-ethynyl-2-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-(iodomethyl)oxolan-3-yl]benzoic acid

C46H34F2IN5O6 — CID 151235967

IUPAC2-[(2R,3S,4R,5R)-4-(2-carboxyphenyl)-4-ethynyl-2-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-(iodomethyl)oxolan-3-yl]benzoic acid
SMILESC#C[C@]1(c2ccccc2C(=O)O)[C@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc(F)nc32)O[C@](F)(CI)[C@H]1c1ccccc1C(=O)O
InChIInChI=1S/C46H34F2IN5O6/c1-3-44(35-21-13-12-20-34(35)41(57)58)37(32-18-10-11-19-33(32)40(55)56)45(48,26-49)60-42(44)54-27-50-36-38(51-43(47)52-39(36)54)53-46(28-14-6-4-7-15-28,29-16-8-5-9-17-29)30-22-24-31(59-2)25-23-30/h1,4-25,27,37,42H,26H2,2H3,(H,55,56)(H,57,58)(H,51,52,53)/t37-,42+,44+,45+/m0/s1
InChIKeyNPGVFODASRTUMY-XQHXIGQKSA-N
MW917.71 g/mol
LogP8.76
Rot. Bonds12

About 2-[(2R,3S,4R,5R)-4-(2-carboxyphenyl)-4-ethynyl-2-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-(iodomethyl)oxolan-3-yl]benzoic acid

2-[(2R,3S,4R,5R)-4-(2-carboxyphenyl)-4-ethynyl-2-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-(iodomethyl)oxolan-3-yl]benzoic acid (PubChem CID 151235967) has the molecular formula C46H34F2IN5O6 and a molecular weight of 917.71 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5R)-4-(2-carboxyphenyl)-4-ethynyl-2-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-(iodomethyl)oxolan-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[(2R,3S,4R,5R)-4-(2-carboxyphenyl)-4-ethynyl-2-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-(iodomethyl)oxolan-3-yl]benzoic acid
PubChem CID151235967
Molecular FormulaC46H34F2IN5O6
Molecular Weight917.71 g/mol
Exact Mass917.15
IUPAC Name2-[(2R,3S,4R,5R)-4-(2-carboxyphenyl)-4-ethynyl-2-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-(iodomethyl)oxolan-3-yl]benzoic acid
SMILESC#C[C@]1(c2ccccc2C(=O)O)[C@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc(F)nc32)O[C@](F)(CI)[C@H]1c1ccccc1C(=O)O
InChIInChI=1S/C46H34F2IN5O6/c1-3-44(35-21-13-12-20-34(35)41(57)58)37(32-18-10-11-19-33(32)40(55)56)45(48,26-49)60-42(44)54-27-50-36-38(51-43(47)52-39(36)54)53-46(28-14-6-4-7-15-28,29-16-8-5-9-17-29)30-22-24-31(59-2)25-23-30/h1,4-25,27,37,42H,26H2,2H3,(H,55,56)(H,57,58)(H,51,52,53)/t37-,42+,44+,45+/m0/s1
InChIKeyNPGVFODASRTUMY-XQHXIGQKSA-N
XLogP8.76
TPSA148.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.71
LogP ≤ 58.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5R)-3,4-dibenzoyloxy-4-ethynyl-2-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl benzoate
CID 134249549
9-[(2R,3R,4S,5R)-3,5-difluoro-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
CID 136506729
(2S,3S,4R,5R)-5-[2-amino-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 134249624
[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate
CID 166508179
(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-4-ethynyl-2,4-difluorooxolan-3-ol
CID 90251506
[(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-prop-1-en-2-yloxolan-2-yl]methanol
CID 175934698
(2S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 118019528
[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methyl pentanoate
CID 155685015
[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-methyl-oxophosphanium
CID 118012835
(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-2-fluoro-4-methyloxolane-3,4-diol
CID 118683031
9-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-2-fluoro-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 169068367
tert-butyl N-[9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]carbamate
CID 138675370

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5R)-4-(2-carboxyphenyl)-4-ethynyl-2-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-(iodomethyl)oxolan-3-yl]benzoic acid?
The IUPAC name of 2-[(2R,3S,4R,5R)-4-(2-carboxyphenyl)-4-ethynyl-2-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-(iodomethyl)oxolan-3-yl]benzoic acid (CID 151235967) is 2-[(2R,3S,4R,5R)-4-(2-carboxyphenyl)-4-ethynyl-2-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-(iodomethyl)oxolan-3-yl]benzoic acid.
What is the SMILES notation for 2-[(2R,3S,4R,5R)-4-(2-carboxyphenyl)-4-ethynyl-2-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-(iodomethyl)oxolan-3-yl]benzoic acid?
The canonical SMILES for 2-[(2R,3S,4R,5R)-4-(2-carboxyphenyl)-4-ethynyl-2-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-(iodomethyl)oxolan-3-yl]benzoic acid is C#C[C@]1(c2ccccc2C(=O)O)[C@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc(F)nc32)O[C@](F)(CI)[C@H]1c1ccccc1C(=O)O.
What is the InChIKey of 2-[(2R,3S,4R,5R)-4-(2-carboxyphenyl)-4-ethynyl-2-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-(iodomethyl)oxolan-3-yl]benzoic acid?
The InChIKey is NPGVFODASRTUMY-XQHXIGQKSA-N. The full InChI is InChI=1S/C46H34F2IN5O6/c1-3-44(35-21-13-12-20-34(35)41(57)58)37(32-18-10-11-19-33(32)40(55)56)45(48,26-49)60-42(44)54-27-50-36-38(51-43(47)52-39(36)54)53-46(28-14-6-4-7-15-28,29-16-8-5-9-17-29)30-22-24-31(59-2)25-23-30/h1,4-25,27,37,42H,26H2,2H3,(H,55,56)(H,57,58)(H,51,52,53)/t37-,42+,44+,45+/m0/s1.
What are the key properties of 2-[(2R,3S,4R,5R)-4-(2-carboxyphenyl)-4-ethynyl-2-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-(iodomethyl)oxolan-3-yl]benzoic acid?
2-[(2R,3S,4R,5R)-4-(2-carboxyphenyl)-4-ethynyl-2-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-(iodomethyl)oxolan-3-yl]benzoic acid has a molecular weight of 917.71 g/mol, XLogP of 8.76, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R,5R)-4-(2-carboxyphenyl)-4-ethynyl-2-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-(iodomethyl)oxolan-3-yl]benzoic acid is sourced from PubChem (CID 151235967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).