(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C35H36FN7O4 — CID 68961371

IUPAC(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4C[C@@H]5C[C@H]4CN5c4ccc(F)cc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C35H36FN7O4/c36-23-11-13-24(14-12-23)41-17-26-15-25(41)18-42(26)35-39-32(37-16-27(21-7-3-1-4-8-21)22-9-5-2-6-10-22)29-33(40-35)43(20-38-29)34-31(46)30(45)28(19-44)47-34/h1-14,20,25-28,30-31,34,44-46H,15-19H2,(H,37,39,40)/t25-,26-,28+,30+,31+,34+/m0/s1
InChIKeyZJCZWJYFQMYRQO-WWPXMSPKSA-N
MW637.72 g/mol
LogP3.29
Rot. Bonds9

About (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 68961371) has the molecular formula C35H36FN7O4 and a molecular weight of 637.72 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID68961371
Molecular FormulaC35H36FN7O4
Molecular Weight637.72 g/mol
Exact Mass637.28
IUPAC Name(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4C[C@@H]5C[C@H]4CN5c4ccc(F)cc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C35H36FN7O4/c36-23-11-13-24(14-12-23)41-17-26-15-25(41)18-42(26)35-39-32(37-16-27(21-7-3-1-4-8-21)22-9-5-2-6-10-22)29-33(40-35)43(20-38-29)34-31(46)30(45)28(19-44)47-34/h1-14,20,25-28,30-31,34,44-46H,15-19H2,(H,37,39,40)/t25-,26-,28+,30+,31+,34+/m0/s1
InChIKeyZJCZWJYFQMYRQO-WWPXMSPKSA-N
XLogP3.29
TPSA132.03 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.72
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 68961371) is (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4C[C@@H]5C[C@H]4CN5c4ccc(F)cc4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is ZJCZWJYFQMYRQO-WWPXMSPKSA-N. The full InChI is InChI=1S/C35H36FN7O4/c36-23-11-13-24(14-12-23)41-17-26-15-25(41)18-42(26)35-39-32(37-16-27(21-7-3-1-4-8-21)22-9-5-2-6-10-22)29-33(40-35)43(20-38-29)34-31(46)30(45)28(19-44)47-34/h1-14,20,25-28,30-31,34,44-46H,15-19H2,(H,37,39,40)/t25-,26-,28+,30+,31+,34+/m0/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 637.72 g/mol, XLogP of 3.29, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 68961371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).