N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide

C38H34FN5O7 — CID 56977467

IUPACN-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@](O)(F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H34FN5O7/c1-48-28-17-13-26(14-18-28)37(25-11-7-4-8-12-25,27-15-19-29(49-2)20-16-27)50-21-30-32(45)38(39,47)36(51-30)44-23-42-31-33(40-22-41-34(31)44)43-35(46)24-9-5-3-6-10-24/h3-20,22-23,30,32,36,45,47H,21H2,1-2H3,(H,40,41,43,46)/t30-,32-,36-,38-/m1/s1
InChIKeyBULKUJMTTCQGLZ-LSLFJHCFSA-N
MW691.72 g/mol
LogP5.02
Rot. Bonds11

About N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 56977467) has the molecular formula C38H34FN5O7 and a molecular weight of 691.72 g/mol. Its IUPAC name is N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
PubChem CID56977467
Molecular FormulaC38H34FN5O7
Molecular Weight691.72 g/mol
Exact Mass691.24
IUPAC NameN-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@](O)(F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H34FN5O7/c1-48-28-17-13-26(14-18-28)37(25-11-7-4-8-12-25,27-15-19-29(49-2)20-16-27)50-21-30-32(45)38(39,47)36(51-30)44-23-42-31-33(40-22-41-34(31)44)43-35(46)24-9-5-3-6-10-24/h3-20,22-23,30,32,36,45,47H,21H2,1-2H3,(H,40,41,43,46)/t30-,32-,36-,38-/m1/s1
InChIKeyBULKUJMTTCQGLZ-LSLFJHCFSA-N
XLogP5.02
TPSA150.08 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500691.72
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide (CID 56977467) is N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@](O)(F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is BULKUJMTTCQGLZ-LSLFJHCFSA-N. The full InChI is InChI=1S/C38H34FN5O7/c1-48-28-17-13-26(14-18-28)37(25-11-7-4-8-12-25,27-15-19-29(49-2)20-16-27)50-21-30-32(45)38(39,47)36(51-30)44-23-42-31-33(40-22-41-34(31)44)43-35(46)24-9-5-3-6-10-24/h3-20,22-23,30,32,36,45,47H,21H2,1-2H3,(H,40,41,43,46)/t30-,32-,36-,38-/m1/s1.
What are the key properties of N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 691.72 g/mol, XLogP of 5.02, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 56977467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).