bis[3-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 69426642

IUPACbis[3-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(c1cccc(F)c1N1CC[C@@H](Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C[C@H]2O)C1)c1cccc(F)c1N1CC[C@@H](Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C[C@H]2O)C1
InChIInChI=1S/C41H44F2N12O7/c42-27-5-1-3-25(33(27)52-9-7-21(13-52)50-36-31-38(46-17-44-36)54(19-48-31)40-29(58)11-23(15-56)61-40)35(60)26-4-2-6-28(43)34(26)53-10-8-22(14-53)51-37-32-39(47-18-45-37)55(20-49-32)41-30(59)12-24(16-57)62-41/h1-6,17-24,29-30,40-41,56-59H,7-16H2,(H,44,46,50)(H,45,47,51)/t21-,22-,23+,24+,29-,30-,40-,41-/m1/s1
InChIKeyZEQXJKAKEPNLQL-ZHEKLMNMSA-N
MW854.88 g/mol
LogP2.14
Rot. Bonds12

About bis[3-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[3-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 69426642) has the molecular formula C41H44F2N12O7 and a molecular weight of 854.88 g/mol. Its IUPAC name is bis[3-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[3-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 CID69426642
Molecular FormulaC41H44F2N12O7
Molecular Weight854.88 g/mol
Exact Mass854.34
IUPAC Namebis[3-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(c1cccc(F)c1N1CC[C@@H](Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C[C@H]2O)C1)c1cccc(F)c1N1CC[C@@H](Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C[C@H]2O)C1
InChIInChI=1S/C41H44F2N12O7/c42-27-5-1-3-25(33(27)52-9-7-21(13-52)50-36-31-38(46-17-44-36)54(19-48-31)40-29(58)11-23(15-56)61-40)35(60)26-4-2-6-28(43)34(26)53-10-8-22(14-53)51-37-32-39(47-18-45-37)55(20-49-32)41-30(59)12-24(16-57)62-41/h1-6,17-24,29-30,40-41,56-59H,7-16H2,(H,44,46,50)(H,45,47,51)/t21-,22-,23+,24+,29-,30-,40-,41-/m1/s1
InChIKeyZEQXJKAKEPNLQL-ZHEKLMNMSA-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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Related Compounds

CID 21074592
CID 21074592
CID 21074573
CID 21074573
CID 21074575
CID 21074575
CID 9980785
CID 9980785
CID 10048981
CID 10048981
CID 10388618
CID 10388618
CID 10413331
CID 10413331
CID 21074571
CID 21074571
CID 59087244
CID 59087244
CID 68961370
CID 68961370
CID 68961371
CID 68961371
CID 68961373
CID 68961373

Frequently Asked Questions

What is the IUPAC name of bis[3-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[3-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 69426642) is bis[3-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[3-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[3-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(c1cccc(F)c1N1CC[C@@H](Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C[C@H]2O)C1)c1cccc(F)c1N1CC[C@@H](Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C[C@H]2O)C1.
What is the InChIKey of bis[3-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 ZEQXJKAKEPNLQL-ZHEKLMNMSA-N. The full InChI is InChI=1S/C41H44F2N12O7/c42-27-5-1-3-25(33(27)52-9-7-21(13-52)50-36-31-38(46-17-44-36)54(19-48-31)40-29(58)11-23(15-56)61-40)35(60)26-4-2-6-28(43)34(26)53-10-8-22(14-53)51-37-32-39(47-18-45-37)55(20-49-32)41-30(59)12-24(16-57)62-41/h1-6,17-24,29-30,40-41,56-59H,7-16H2,(H,44,46,50)(H,45,47,51)/t21-,22-,23+,24+,29-,30-,40-,41-/m1/s1.
What are the key properties of bis[3-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[3-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[3-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 69426642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).