bis[4-fluoro-2-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]phenyl]methanone

C41H44F2N12O7 — CID 69425906

IUPACbis[4-fluoro-2-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]phenyl]methanone
SMILESO=C(c1ccc(F)cc1N1CC[C@@H](Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C[C@H]2O)C1)c1ccc(F)cc1N1CC[C@@H](Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C[C@H]2O)C1
InChIInChI=1S/C41H44F2N12O7/c42-21-1-3-27(29(9-21)52-7-5-23(13-52)50-36-33-38(46-17-44-36)54(19-48-33)40-31(58)11-25(15-56)61-40)35(60)28-4-2-22(43)10-30(28)53-8-6-24(14-53)51-37-34-39(47-18-45-37)55(20-49-34)41-32(59)12-26(16-57)62-41/h1-4,9-10,17-20,23-26,31-32,40-41,56-59H,5-8,11-16H2,(H,44,46,50)(H,45,47,51)/t23-,24-,25+,26+,31-,32-,40-,41-/m1/s1
InChIKeyUMZMQNQKMRYBGS-PGZIWPHFSA-N
MW854.88 g/mol
LogP2.14
Rot. Bonds12

About bis[4-fluoro-2-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]phenyl]methanone

bis[4-fluoro-2-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]phenyl]methanone (PubChem CID 69425906) has the molecular formula C41H44F2N12O7 and a molecular weight of 854.88 g/mol. Its IUPAC name is bis[4-fluoro-2-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]phenyl]methanone.

Molecular Properties

Compound Namebis[4-fluoro-2-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]phenyl]methanone
PubChem CID69425906
Molecular FormulaC41H44F2N12O7
Molecular Weight854.88 g/mol
Exact Mass854.34
IUPAC Namebis[4-fluoro-2-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]phenyl]methanone
SMILESO=C(c1ccc(F)cc1N1CC[C@@H](Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C[C@H]2O)C1)c1ccc(F)cc1N1CC[C@@H](Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C[C@H]2O)C1
InChIInChI=1S/C41H44F2N12O7/c42-21-1-3-27(29(9-21)52-7-5-23(13-52)50-36-33-38(46-17-44-36)54(19-48-33)40-31(58)11-25(15-56)61-40)35(60)28-4-2-22(43)10-30(28)53-8-6-24(14-53)51-37-34-39(47-18-45-37)55(20-49-34)41-32(59)12-26(16-57)62-41/h1-4,9-10,17-20,23-26,31-32,40-41,56-59H,5-8,11-16H2,(H,44,46,50)(H,45,47,51)/t23-,24-,25+,26+,31-,32-,40-,41-/m1/s1
InChIKeyUMZMQNQKMRYBGS-PGZIWPHFSA-N
XLogP2.14
TPSA234.19 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.88
LogP ≤ 52.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

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Frequently Asked Questions

What is the IUPAC name of bis[4-fluoro-2-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]phenyl]methanone?
The IUPAC name of bis[4-fluoro-2-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]phenyl]methanone (CID 69425906) is bis[4-fluoro-2-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]phenyl]methanone.
What is the SMILES notation for bis[4-fluoro-2-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]phenyl]methanone?
The canonical SMILES for bis[4-fluoro-2-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]phenyl]methanone is O=C(c1ccc(F)cc1N1CC[C@@H](Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C[C@H]2O)C1)c1ccc(F)cc1N1CC[C@@H](Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C[C@H]2O)C1.
What is the InChIKey of bis[4-fluoro-2-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]phenyl]methanone?
The InChIKey is UMZMQNQKMRYBGS-PGZIWPHFSA-N. The full InChI is InChI=1S/C41H44F2N12O7/c42-21-1-3-27(29(9-21)52-7-5-23(13-52)50-36-33-38(46-17-44-36)54(19-48-33)40-31(58)11-25(15-56)61-40)35(60)28-4-2-22(43)10-30(28)53-8-6-24(14-53)51-37-34-39(47-18-45-37)55(20-49-34)41-32(59)12-26(16-57)62-41/h1-4,9-10,17-20,23-26,31-32,40-41,56-59H,5-8,11-16H2,(H,44,46,50)(H,45,47,51)/t23-,24-,25+,26+,31-,32-,40-,41-/m1/s1.
What are the key properties of bis[4-fluoro-2-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]phenyl]methanone?
bis[4-fluoro-2-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]phenyl]methanone has a molecular weight of 854.88 g/mol, XLogP of 2.14, 12 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-fluoro-2-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]phenyl]methanone is sourced from PubChem (CID 69425906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).