4-[[(2R,3S,4R,5R)-5-[6-amino-8-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzonitrile

C25H25N7O4 — CID 25259955

IUPAC4-[[(2R,3S,4R,5R)-5-[6-amino-8-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzonitrile
SMILESN#Cc1ccc(COC[C@H]2O[C@@H](n3c(NCc4ccccc4)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C25H25N7O4/c26-10-15-6-8-17(9-7-15)12-35-13-18-20(33)21(34)24(36-18)32-23-19(22(27)29-14-30-23)31-25(32)28-11-16-4-2-1-3-5-16/h1-9,14,18,20-21,24,33-34H,11-13H2,(H,28,31)(H2,27,29,30)/t18-,20-,21-,24-/m1/s1
InChIKeyVVUSRKLKGUETQD-UMCMBGNQSA-N
MW487.52 g/mol
LogP1.73
Rot. Bonds8

About 4-[[(2R,3S,4R,5R)-5-[6-amino-8-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzonitrile

4-[[(2R,3S,4R,5R)-5-[6-amino-8-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzonitrile (PubChem CID 25259955) has the molecular formula C25H25N7O4 and a molecular weight of 487.52 g/mol. Its IUPAC name is 4-[[(2R,3S,4R,5R)-5-[6-amino-8-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2R,3S,4R,5R)-5-[6-amino-8-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzonitrile
PubChem CID25259955
Molecular FormulaC25H25N7O4
Molecular Weight487.52 g/mol
Exact Mass487.20
IUPAC Name4-[[(2R,3S,4R,5R)-5-[6-amino-8-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzonitrile
SMILESN#Cc1ccc(COC[C@H]2O[C@@H](n3c(NCc4ccccc4)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C25H25N7O4/c26-10-15-6-8-17(9-7-15)12-35-13-18-20(33)21(34)24(36-18)32-23-19(22(27)29-14-30-23)31-25(32)28-11-16-4-2-1-3-5-16/h1-9,14,18,20-21,24,33-34H,11-13H2,(H,28,31)(H2,27,29,30)/t18-,20-,21-,24-/m1/s1
InChIKeyVVUSRKLKGUETQD-UMCMBGNQSA-N
XLogP1.73
TPSA164.36 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4R,5R)-5-[6-amino-8-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzonitrile?
The IUPAC name of 4-[[(2R,3S,4R,5R)-5-[6-amino-8-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzonitrile (CID 25259955) is 4-[[(2R,3S,4R,5R)-5-[6-amino-8-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzonitrile.
What is the SMILES notation for 4-[[(2R,3S,4R,5R)-5-[6-amino-8-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzonitrile?
The canonical SMILES for 4-[[(2R,3S,4R,5R)-5-[6-amino-8-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzonitrile is N#Cc1ccc(COC[C@H]2O[C@@H](n3c(NCc4ccccc4)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of 4-[[(2R,3S,4R,5R)-5-[6-amino-8-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzonitrile?
The InChIKey is VVUSRKLKGUETQD-UMCMBGNQSA-N. The full InChI is InChI=1S/C25H25N7O4/c26-10-15-6-8-17(9-7-15)12-35-13-18-20(33)21(34)24(36-18)32-23-19(22(27)29-14-30-23)31-25(32)28-11-16-4-2-1-3-5-16/h1-9,14,18,20-21,24,33-34H,11-13H2,(H,28,31)(H2,27,29,30)/t18-,20-,21-,24-/m1/s1.
What are the key properties of 4-[[(2R,3S,4R,5R)-5-[6-amino-8-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzonitrile?
4-[[(2R,3S,4R,5R)-5-[6-amino-8-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzonitrile has a molecular weight of 487.52 g/mol, XLogP of 1.73, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S,4R,5R)-5-[6-amino-8-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzonitrile is sourced from PubChem (CID 25259955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).