2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-methoxyphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide

C26H28N6O5 — CID 170693035

IUPAC2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-methoxyphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
SMILESCNC(=O)C[C@@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(-c4ccccc4OC)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H28N6O5/c1-27-19(33)12-18-21(34)22(35)26(37-18)32-14-29-20-24(28-13-15-8-4-3-5-9-15)30-23(31-25(20)32)16-10-6-7-11-17(16)36-2/h3-11,14,18,21-22,26,34-35H,12-13H2,1-2H3,(H,27,33)(H,28,30,31)/t18-,21+,22+,26+/m0/s1
InChIKeyCKXDRXZCYVAOFK-XNZYNNNKSA-N
MW504.55 g/mol
LogP1.87
Rot. Bonds8

About 2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-methoxyphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide

2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-methoxyphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide (PubChem CID 170693035) has the molecular formula C26H28N6O5 and a molecular weight of 504.55 g/mol. Its IUPAC name is 2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-methoxyphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-methoxyphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
PubChem CID170693035
Molecular FormulaC26H28N6O5
Molecular Weight504.55 g/mol
Exact Mass504.21
IUPAC Name2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-methoxyphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
SMILESCNC(=O)C[C@@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(-c4ccccc4OC)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H28N6O5/c1-27-19(33)12-18-21(34)22(35)26(37-18)32-14-29-20-24(28-13-15-8-4-3-5-9-15)30-23(31-25(20)32)16-10-6-7-11-17(16)36-2/h3-11,14,18,21-22,26,34-35H,12-13H2,1-2H3,(H,27,33)(H,28,30,31)/t18-,21+,22+,26+/m0/s1
InChIKeyCKXDRXZCYVAOFK-XNZYNNNKSA-N
XLogP1.87
TPSA143.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-fluorophenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
CID 170693024
2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-[3-(methylamino)phenyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
CID 170693027
(2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59801631
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(4-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153024
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(3-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153248
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-[4-(2-methoxyethoxy)phenyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562519
5-[6-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465016
(2R)-5-[6-(benzylamino)-2-(3-methylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465294
(2R)-5-[6-(benzylamino)-2-(3-hydroxyphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465226
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562598
5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465171
(2R,3R,4S,5R)-2-[2-amino-6-[(2-methoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10001156

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-methoxyphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide?
The IUPAC name of 2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-methoxyphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide (CID 170693035) is 2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-methoxyphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-methoxyphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide?
The canonical SMILES for 2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-methoxyphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide is CNC(=O)C[C@@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(-c4ccccc4OC)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-methoxyphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide?
The InChIKey is CKXDRXZCYVAOFK-XNZYNNNKSA-N. The full InChI is InChI=1S/C26H28N6O5/c1-27-19(33)12-18-21(34)22(35)26(37-18)32-14-29-20-24(28-13-15-8-4-3-5-9-15)30-23(31-25(20)32)16-10-6-7-11-17(16)36-2/h3-11,14,18,21-22,26,34-35H,12-13H2,1-2H3,(H,27,33)(H,28,30,31)/t18-,21+,22+,26+/m0/s1.
What are the key properties of 2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-methoxyphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide?
2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-methoxyphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide has a molecular weight of 504.55 g/mol, XLogP of 1.87, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-methoxyphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide is sourced from PubChem (CID 170693035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).