2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]acetamide

C21H23N9O5 — CID 141378319

IUPAC2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
SMILESCc1ccc(-c2nnc(NC(=O)CNC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)o2)cc1
InChIInChI=1S/C21H23N9O5/c1-10-2-4-11(5-3-10)19-28-29-21(35-19)27-13(31)7-23-6-12-15(32)16(33)20(34-12)30-9-26-14-17(22)24-8-25-18(14)30/h2-5,8-9,12,15-16,20,23,32-33H,6-7H2,1H3,(H2,22,24,25)(H,27,29,31)/t12-,15-,16-,20-/m1/s1
InChIKeyLNLZVGMPTONKKG-VXHCAWKWSA-N
MW481.47 g/mol
LogP-0.39
Rot. Bonds7

About 2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]acetamide

2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]acetamide (PubChem CID 141378319) has the molecular formula C21H23N9O5 and a molecular weight of 481.47 g/mol. Its IUPAC name is 2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
PubChem CID141378319
Molecular FormulaC21H23N9O5
Molecular Weight481.47 g/mol
Exact Mass481.18
IUPAC Name2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
SMILESCc1ccc(-c2nnc(NC(=O)CNC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)o2)cc1
InChIInChI=1S/C21H23N9O5/c1-10-2-4-11(5-3-10)19-28-29-21(35-19)27-13(31)7-23-6-12-15(32)16(33)20(34-12)30-9-26-14-17(22)24-8-25-18(14)30/h2-5,8-9,12,15-16,20,23,32-33H,6-7H2,1H3,(H2,22,24,25)(H,27,29,31)/t12-,15-,16-,20-/m1/s1
InChIKeyLNLZVGMPTONKKG-VXHCAWKWSA-N
XLogP-0.39
TPSA199.36 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 5-0.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]acetamide with MolForge

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Related Compounds

ethyl 2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]acetate
CID 71045729
N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 51360201
2-[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide
CID 66601547
methyl 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate
CID 131858771
(3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[3-(methylamino)propylamino]methyl]oxolane-3,4-diol
CID 46876256
(2R,3S,4R)-2-[(3-aminopropylamino)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 46876263
(2S)-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(methylamino)propanamide
CID 44601611
(2S,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[2-(4-methylphenyl)sulfonylethyl]oxolane-3,4-diol
CID 11742821
(Z)-2-amino-5-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]pent-3-enoic acid
CID 67763217
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]oxolane-3,4-diol
CID 46902122
[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 51407469
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]acetamide?
The IUPAC name of 2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]acetamide (CID 141378319) is 2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]acetamide.
What is the SMILES notation for 2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]acetamide?
The canonical SMILES for 2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]acetamide is Cc1ccc(-c2nnc(NC(=O)CNC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)o2)cc1.
What is the InChIKey of 2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]acetamide?
The InChIKey is LNLZVGMPTONKKG-VXHCAWKWSA-N. The full InChI is InChI=1S/C21H23N9O5/c1-10-2-4-11(5-3-10)19-28-29-21(35-19)27-13(31)7-23-6-12-15(32)16(33)20(34-12)30-9-26-14-17(22)24-8-25-18(14)30/h2-5,8-9,12,15-16,20,23,32-33H,6-7H2,1H3,(H2,22,24,25)(H,27,29,31)/t12-,15-,16-,20-/m1/s1.
What are the key properties of 2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]acetamide?
2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]acetamide has a molecular weight of 481.47 g/mol, XLogP of -0.39, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]acetamide is sourced from PubChem (CID 141378319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).