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

C26H29N7O4 — CID 170693027

IUPAC2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-[3-(methylamino)phenyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
SMILESCNC(=O)C[C@@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(-c4cccc(NC)c4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H29N7O4/c1-27-17-10-6-9-16(11-17)23-31-24(29-13-15-7-4-3-5-8-15)20-25(32-23)33(14-30-20)26-22(36)21(35)18(37-26)12-19(34)28-2/h3-11,14,18,21-22,26-27,35-36H,12-13H2,1-2H3,(H,28,34)(H,29,31,32)/t18-,21+,22+,26+/m0/s1
InChIKeyBCABZNPHNFENAM-XNZYNNNKSA-N
MW503.56 g/mol
LogP1.90
Rot. Bonds8

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

2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-[3-(methylamino)phenyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide (PubChem CID 170693027) has the molecular formula C26H29N7O4 and a molecular weight of 503.56 g/mol. Its IUPAC name is 2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-[3-(methylamino)phenyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-[3-(methylamino)phenyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
PubChem CID170693027
Molecular FormulaC26H29N7O4
Molecular Weight503.56 g/mol
Exact Mass503.23
IUPAC Name2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-[3-(methylamino)phenyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
SMILESCNC(=O)C[C@@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(-c4cccc(NC)c4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H29N7O4/c1-27-17-10-6-9-16(11-17)23-31-24(29-13-15-7-4-3-5-8-15)20-25(32-23)33(14-30-20)26-22(36)21(35)18(37-26)12-19(34)28-2/h3-11,14,18,21-22,26-27,35-36H,12-13H2,1-2H3,(H,28,34)(H,29,31,32)/t18-,21+,22+,26+/m0/s1
InChIKeyBCABZNPHNFENAM-XNZYNNNKSA-N
XLogP1.90
TPSA146.45 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 51.90
H-Bond Donors ≤ 55
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-(2-methoxyphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
CID 170693035
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(3-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153248
(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-(4-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153024
5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465171
(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
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(1-methylpyrazolo[3,4-b]pyridin-5-yl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide
CID 171422305
(2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59801631
(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562564

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-[3-(methylamino)phenyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide?
The IUPAC name of 2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-[3-(methylamino)phenyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide (CID 170693027) is 2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-[3-(methylamino)phenyl]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-[3-(methylamino)phenyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide?
The canonical SMILES for 2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-[3-(methylamino)phenyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide is CNC(=O)C[C@@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(-c4cccc(NC)c4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-[3-(methylamino)phenyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide?
The InChIKey is BCABZNPHNFENAM-XNZYNNNKSA-N. The full InChI is InChI=1S/C26H29N7O4/c1-27-17-10-6-9-16(11-17)23-31-24(29-13-15-7-4-3-5-8-15)20-25(32-23)33(14-30-20)26-22(36)21(35)18(37-26)12-19(34)28-2/h3-11,14,18,21-22,26-27,35-36H,12-13H2,1-2H3,(H,28,34)(H,29,31,32)/t18-,21+,22+,26+/m0/s1.
What are the key properties of 2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-[3-(methylamino)phenyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide?
2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-[3-(methylamino)phenyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide has a molecular weight of 503.56 g/mol, XLogP of 1.90, 8 rotatable bonds, 5 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-[3-(methylamino)phenyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide is sourced from PubChem (CID 170693027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).