N-[9-[(2R,3R,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluoro-2-(hydroxymethyl)oxetan-2-yl]purin-6-yl]benzamide

C37H32FN5O6 — CID 175033550

IUPACN-[9-[(2R,3R,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluoro-2-(hydroxymethyl)oxetan-2-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(O[C@H]2[C@@H](F)O[C@@]2(CO)n2cnc3c(NC(=O)c4ccccc4)ncnc32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C37H32FN5O6/c1-46-28-17-13-26(14-18-28)37(25-11-7-4-8-12-25,27-15-19-29(47-2)20-16-27)48-31-32(38)49-36(31,21-44)43-23-41-30-33(39-22-40-34(30)43)42-35(45)24-9-5-3-6-10-24/h3-20,22-23,31-32,44H,21H2,1-2H3,(H,39,40,42,45)/t31-,32-,36+/m0/s1
InChIKeyOVXJIEWAKUHMOO-PFDXXMEMSA-N
MW661.69 g/mol
LogP5.44
Rot. Bonds11

About N-[9-[(2R,3R,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluoro-2-(hydroxymethyl)oxetan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluoro-2-(hydroxymethyl)oxetan-2-yl]purin-6-yl]benzamide (PubChem CID 175033550) has the molecular formula C37H32FN5O6 and a molecular weight of 661.69 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluoro-2-(hydroxymethyl)oxetan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluoro-2-(hydroxymethyl)oxetan-2-yl]purin-6-yl]benzamide
PubChem CID175033550
Molecular FormulaC37H32FN5O6
Molecular Weight661.69 g/mol
Exact Mass661.23
IUPAC NameN-[9-[(2R,3R,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluoro-2-(hydroxymethyl)oxetan-2-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(O[C@H]2[C@@H](F)O[C@@]2(CO)n2cnc3c(NC(=O)c4ccccc4)ncnc32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C37H32FN5O6/c1-46-28-17-13-26(14-18-28)37(25-11-7-4-8-12-25,27-15-19-29(47-2)20-16-27)48-31-32(38)49-36(31,21-44)43-23-41-30-33(39-22-40-34(30)43)42-35(45)24-9-5-3-6-10-24/h3-20,22-23,31-32,44H,21H2,1-2H3,(H,39,40,42,45)/t31-,32-,36+/m0/s1
InChIKeyOVXJIEWAKUHMOO-PFDXXMEMSA-N
XLogP5.44
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.69
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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,3R,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluoro-2-(hydroxymethyl)oxetan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,3R,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluoro-2-(hydroxymethyl)oxetan-2-yl]purin-6-yl]benzamide (CID 175033550) is N-[9-[(2R,3R,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluoro-2-(hydroxymethyl)oxetan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3R,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluoro-2-(hydroxymethyl)oxetan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3R,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluoro-2-(hydroxymethyl)oxetan-2-yl]purin-6-yl]benzamide is COc1ccc(C(O[C@H]2[C@@H](F)O[C@@]2(CO)n2cnc3c(NC(=O)c4ccccc4)ncnc32)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[9-[(2R,3R,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluoro-2-(hydroxymethyl)oxetan-2-yl]purin-6-yl]benzamide?
The InChIKey is OVXJIEWAKUHMOO-PFDXXMEMSA-N. The full InChI is InChI=1S/C37H32FN5O6/c1-46-28-17-13-26(14-18-28)37(25-11-7-4-8-12-25,27-15-19-29(47-2)20-16-27)48-31-32(38)49-36(31,21-44)43-23-41-30-33(39-22-40-34(30)43)42-35(45)24-9-5-3-6-10-24/h3-20,22-23,31-32,44H,21H2,1-2H3,(H,39,40,42,45)/t31-,32-,36+/m0/s1.
What are the key properties of N-[9-[(2R,3R,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluoro-2-(hydroxymethyl)oxetan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3R,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluoro-2-(hydroxymethyl)oxetan-2-yl]purin-6-yl]benzamide has a molecular weight of 661.69 g/mol, XLogP of 5.44, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluoro-2-(hydroxymethyl)oxetan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 175033550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).