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

C41H44F2N12O7 — CID 69425340

IUPACbis[2-fluoro-3-[(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(N2CC[C@@H](Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)C[C@H]3O)C2)c1F)c1cccc(N2CC[C@@H](Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)C[C@H]3O)C2)c1F
InChIInChI=1S/C41H44F2N12O7/c42-31-25(3-1-5-27(31)52-9-7-21(13-52)50-36-33-38(46-17-44-36)54(19-48-33)40-29(58)11-23(15-56)61-40)35(60)26-4-2-6-28(32(26)43)53-10-8-22(14-53)51-37-34-39(47-18-45-37)55(20-49-34)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
InChIKeyDUDKIDWCVLVXAJ-ZHEKLMNMSA-N
MW854.88 g/mol
LogP2.14
Rot. Bonds12

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

bis[2-fluoro-3-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]phenyl]methanone (PubChem CID 69425340) has the molecular formula C41H44F2N12O7 and a molecular weight of 854.88 g/mol. Its IUPAC name is bis[2-fluoro-3-[(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[2-fluoro-3-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]phenyl]methanone
PubChem CID69425340
Molecular FormulaC41H44F2N12O7
Molecular Weight854.88 g/mol
Exact Mass854.34
IUPAC Namebis[2-fluoro-3-[(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(N2CC[C@@H](Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)C[C@H]3O)C2)c1F)c1cccc(N2CC[C@@H](Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)C[C@H]3O)C2)c1F
InChIInChI=1S/C41H44F2N12O7/c42-31-25(3-1-5-27(31)52-9-7-21(13-52)50-36-33-38(46-17-44-36)54(19-48-33)40-29(58)11-23(15-56)61-40)35(60)26-4-2-6-28(32(26)43)53-10-8-22(14-53)51-37-34-39(47-18-45-37)55(20-49-34)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
InChIKeyDUDKIDWCVLVXAJ-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

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-fluoro-3-[(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[2-fluoro-3-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]phenyl]methanone (CID 69425340) is bis[2-fluoro-3-[(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[2-fluoro-3-[(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[2-fluoro-3-[(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(N2CC[C@@H](Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)C[C@H]3O)C2)c1F)c1cccc(N2CC[C@@H](Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)C[C@H]3O)C2)c1F.
What is the InChIKey of bis[2-fluoro-3-[(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 DUDKIDWCVLVXAJ-ZHEKLMNMSA-N. The full InChI is InChI=1S/C41H44F2N12O7/c42-31-25(3-1-5-27(31)52-9-7-21(13-52)50-36-33-38(46-17-44-36)54(19-48-33)40-29(58)11-23(15-56)61-40)35(60)26-4-2-6-28(32(26)43)53-10-8-22(14-53)51-37-34-39(47-18-45-37)55(20-49-34)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[2-fluoro-3-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]phenyl]methanone?
bis[2-fluoro-3-[(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[2-fluoro-3-[(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 69425340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).