2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-(4-methylphenyl)acetamide

C25H26N6O5 — CID 46874308

IUPAC2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C25H26N6O5/c1-14-2-6-16(7-3-14)29-19(33)10-15-4-8-17(9-5-15)30-23-20-24(27-12-26-23)31(13-28-20)25-22(35)21(34)18(11-32)36-25/h2-9,12-13,18,21-22,25,32,34-35H,10-11H2,1H3,(H,29,33)(H,26,27,30)/t18-,21-,22-,25?/m1/s1
InChIKeyKVEQFIMEHSNUEQ-PMJLDSSESA-N
MW490.52 g/mol
LogP1.67
Rot. Bonds7

About 2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-(4-methylphenyl)acetamide

2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-(4-methylphenyl)acetamide (PubChem CID 46874308) has the molecular formula C25H26N6O5 and a molecular weight of 490.52 g/mol. Its IUPAC name is 2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-(4-methylphenyl)acetamide
PubChem CID46874308
Molecular FormulaC25H26N6O5
Molecular Weight490.52 g/mol
Exact Mass490.20
IUPAC Name2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C25H26N6O5/c1-14-2-6-16(7-3-14)29-19(33)10-15-4-8-17(9-5-15)30-23-20-24(27-12-26-23)31(13-28-20)25-22(35)21(34)18(11-32)36-25/h2-9,12-13,18,21-22,25,32,34-35H,10-11H2,1H3,(H,29,33)(H,26,27,30)/t18-,21-,22-,25?/m1/s1
InChIKeyKVEQFIMEHSNUEQ-PMJLDSSESA-N
XLogP1.67
TPSA154.65 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 51.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-(4-methylphenyl)acetamide (CID 46874308) is 2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1.
What is the InChIKey of 2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-(4-methylphenyl)acetamide?
The InChIKey is KVEQFIMEHSNUEQ-PMJLDSSESA-N. The full InChI is InChI=1S/C25H26N6O5/c1-14-2-6-16(7-3-14)29-19(33)10-15-4-8-17(9-5-15)30-23-20-24(27-12-26-23)31(13-28-20)25-22(35)21(34)18(11-32)36-25/h2-9,12-13,18,21-22,25,32,34-35H,10-11H2,1H3,(H,29,33)(H,26,27,30)/t18-,21-,22-,25?/m1/s1.
What are the key properties of 2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-(4-methylphenyl)acetamide?
2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-(4-methylphenyl)acetamide has a molecular weight of 490.52 g/mol, XLogP of 1.67, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 46874308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).