2-[2-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl]isoindole-1,3-dione

C41H36FN5O8 — CID 150419870

IUPAC2-[2-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl]isoindole-1,3-dione
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)n(CCN5C(=O)c6ccccc6C5=O)cnc43)[C@H](O)[C@@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C41H36FN5O8/c1-52-28-16-12-26(13-17-28)41(25-8-4-3-5-9-25,27-14-18-29(53-2)19-15-27)54-22-32-33(42)35(48)40(55-32)47-24-43-34-36(47)44-23-45(39(34)51)20-21-46-37(49)30-10-6-7-11-31(30)38(46)50/h3-19,23-24,32-33,35,40,48H,20-22H2,1-2H3/t32-,33-,35-,40-/m1/s1
InChIKeyHHNUQASLWPLXII-OOYPWMSPSA-N
MW745.76 g/mol
LogP4.51
Rot. Bonds12

About 2-[2-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl]isoindole-1,3-dione

2-[2-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 150419870) has the molecular formula C41H36FN5O8 and a molecular weight of 745.76 g/mol. Its IUPAC name is 2-[2-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl]isoindole-1,3-dione
PubChem CID150419870
Molecular FormulaC41H36FN5O8
Molecular Weight745.76 g/mol
Exact Mass745.25
IUPAC Name2-[2-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl]isoindole-1,3-dione
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)n(CCN5C(=O)c6ccccc6C5=O)cnc43)[C@H](O)[C@@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C41H36FN5O8/c1-52-28-16-12-26(13-17-28)41(25-8-4-3-5-9-25,27-14-18-29(53-2)19-15-27)54-22-32-33(42)35(48)40(55-32)47-24-43-34-36(47)44-23-45(39(34)51)20-21-46-37(49)30-10-6-7-11-31(30)38(46)50/h3-19,23-24,32-33,35,40,48H,20-22H2,1-2H3/t32-,33-,35-,40-/m1/s1
InChIKeyHHNUQASLWPLXII-OOYPWMSPSA-N
XLogP4.51
TPSA147.24 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.76
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[2-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl]isoindole-1,3-dione (CID 150419870) is 2-[2-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl]isoindole-1,3-dione is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)n(CCN5C(=O)c6ccccc6C5=O)cnc43)[C@H](O)[C@@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[2-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is HHNUQASLWPLXII-OOYPWMSPSA-N. The full InChI is InChI=1S/C41H36FN5O8/c1-52-28-16-12-26(13-17-28)41(25-8-4-3-5-9-25,27-14-18-29(53-2)19-15-27)54-22-32-33(42)35(48)40(55-32)47-24-43-34-36(47)44-23-45(39(34)51)20-21-46-37(49)30-10-6-7-11-31(30)38(46)50/h3-19,23-24,32-33,35,40,48H,20-22H2,1-2H3/t32-,33-,35-,40-/m1/s1.
What are the key properties of 2-[2-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl]isoindole-1,3-dione?
2-[2-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 745.76 g/mol, XLogP of 4.51, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 150419870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).