(2R,3S,4R,5R)-2-(2,2-diphenyl-2-pyridin-4-ylethyl)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol

C36H33FN6O3 — CID 155128321

IUPAC(2R,3S,4R,5R)-2-(2,2-diphenyl-2-pyridin-4-ylethyl)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol
SMILESCN(Cc1cccc(F)c1)c1ncnc2c1ncn2[C@@H]1O[C@H](CC(c2ccccc2)(c2ccccc2)c2ccncc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C36H33FN6O3/c1-42(21-24-9-8-14-28(37)19-24)33-30-34(40-22-39-33)43(23-41-30)35-32(45)31(44)29(46-35)20-36(25-10-4-2-5-11-25,26-12-6-3-7-13-26)27-15-17-38-18-16-27/h2-19,22-23,29,31-32,35,44-45H,20-21H2,1H3/t29-,31-,32-,35-/m1/s1
InChIKeyQNBVJDYMTLOLHW-QSYCCZFCSA-N
MW616.70 g/mol
LogP5.04
Rot. Bonds9

About (2R,3S,4R,5R)-2-(2,2-diphenyl-2-pyridin-4-ylethyl)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-(2,2-diphenyl-2-pyridin-4-ylethyl)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol (PubChem CID 155128321) has the molecular formula C36H33FN6O3 and a molecular weight of 616.70 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(2,2-diphenyl-2-pyridin-4-ylethyl)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(2,2-diphenyl-2-pyridin-4-ylethyl)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol
PubChem CID155128321
Molecular FormulaC36H33FN6O3
Molecular Weight616.70 g/mol
Exact Mass616.26
IUPAC Name(2R,3S,4R,5R)-2-(2,2-diphenyl-2-pyridin-4-ylethyl)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol
SMILESCN(Cc1cccc(F)c1)c1ncnc2c1ncn2[C@@H]1O[C@H](CC(c2ccccc2)(c2ccccc2)c2ccncc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C36H33FN6O3/c1-42(21-24-9-8-14-28(37)19-24)33-30-34(40-22-39-33)43(23-41-30)35-32(45)31(44)29(46-35)20-36(25-10-4-2-5-11-25,26-12-6-3-7-13-26)27-15-17-38-18-16-27/h2-19,22-23,29,31-32,35,44-45H,20-21H2,1H3/t29-,31-,32-,35-/m1/s1
InChIKeyQNBVJDYMTLOLHW-QSYCCZFCSA-N
XLogP5.04
TPSA109.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.70
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R,3S,4R,5R)-2-(2,2-diphenyl-2-pyridin-4-ylethyl)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(2,2-diphenyl-2-pyridin-4-ylethyl)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(2,2-diphenyl-2-pyridin-4-ylethyl)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol (CID 155128321) is (2R,3S,4R,5R)-2-(2,2-diphenyl-2-pyridin-4-ylethyl)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(2,2-diphenyl-2-pyridin-4-ylethyl)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(2,2-diphenyl-2-pyridin-4-ylethyl)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol is CN(Cc1cccc(F)c1)c1ncnc2c1ncn2[C@@H]1O[C@H](CC(c2ccccc2)(c2ccccc2)c2ccncc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(2,2-diphenyl-2-pyridin-4-ylethyl)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is QNBVJDYMTLOLHW-QSYCCZFCSA-N. The full InChI is InChI=1S/C36H33FN6O3/c1-42(21-24-9-8-14-28(37)19-24)33-30-34(40-22-39-33)43(23-41-30)35-32(45)31(44)29(46-35)20-36(25-10-4-2-5-11-25,26-12-6-3-7-13-26)27-15-17-38-18-16-27/h2-19,22-23,29,31-32,35,44-45H,20-21H2,1H3/t29-,31-,32-,35-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(2,2-diphenyl-2-pyridin-4-ylethyl)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(2,2-diphenyl-2-pyridin-4-ylethyl)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 616.70 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(2,2-diphenyl-2-pyridin-4-ylethyl)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 155128321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).