N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-fluorobenzamide;N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide;N-[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pyridine-3-carboxamide;methane

C54H60FN17O13 — CID 157419103

IUPACN-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-fluorobenzamide;N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide;N-[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pyridine-3-carboxamide;methane
SMILESC.COc1cccc(C(=O)NC2[C@@H](CO)O[C@@H](n3cnc4c(N)ccnc43)[C@H]2O)c1.Nc1ccnc2c1ncn2[C@@H]1O[C@H](CO)C(NC(=O)c2ccc(F)cc2)[C@@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(NC(=O)c2cccnc2)[C@@H]1O
InChIInChI=1S/C19H21N5O5.C18H18FN5O4.C16H17N7O4.CH4/c1-28-11-4-2-3-10(7-11)18(27)23-15-13(8-25)29-19(16(15)26)24-9-22-14-12(20)5-6-21-17(14)24;19-10-3-1-9(2-4-10)17(27)23-14-12(7-25)28-18(15(14)26)24-8-22-13-11(20)5-6-21-16(13)24;17-13-11-14(20-6-19-13)23(7-21-11)16-12(25)10(9(5-24)27-16)22-15(26)8-2-1-3-18-4-8;/h2-7,9,13,15-16,19,25-26H,8H2,1H3,(H2,20,21)(H,23,27);1-6,8,12,14-15,18,25-26H,7H2,(H2,20,21)(H,23,27);1-4,6-7,9-10,12,16,24-25H,5H2,(H,22,26)(H2,17,19,20);1H4/t13-,15?,16+,19-;12-,14?,15+,18-;9-,10?,12+,16-;/m111./s1
InChIKeyBPEURFYYDDWZBV-XMIREFQISA-N
MW1174.18 g/mol
LogP-0.24
Rot. Bonds13

About N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-fluorobenzamide;N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide;N-[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pyridine-3-carboxamide;methane

N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-fluorobenzamide;N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide;N-[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pyridine-3-carboxamide;methane (PubChem CID 157419103) has the molecular formula C54H60FN17O13 and a molecular weight of 1174.18 g/mol. Its IUPAC name is N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-fluorobenzamide;N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide;N-[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pyridine-3-carboxamide;methane.

Molecular Properties

Compound NameN-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-fluorobenzamide;N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide;N-[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pyridine-3-carboxamide;methane
PubChem CID157419103
Molecular FormulaC54H60FN17O13
Molecular Weight1174.18 g/mol
Exact Mass1173.45
IUPAC NameN-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-fluorobenzamide;N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide;N-[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pyridine-3-carboxamide;methane
SMILESC.COc1cccc(C(=O)NC2[C@@H](CO)O[C@@H](n3cnc4c(N)ccnc43)[C@H]2O)c1.Nc1ccnc2c1ncn2[C@@H]1O[C@H](CO)C(NC(=O)c2ccc(F)cc2)[C@@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(NC(=O)c2cccnc2)[C@@H]1O
InChIInChI=1S/C19H21N5O5.C18H18FN5O4.C16H17N7O4.CH4/c1-28-11-4-2-3-10(7-11)18(27)23-15-13(8-25)29-19(16(15)26)24-9-22-14-12(20)5-6-21-17(14)24;19-10-3-1-9(2-4-10)17(27)23-14-12(7-25)28-18(15(14)26)24-8-22-13-11(20)5-6-21-16(13)24;17-13-11-14(20-6-19-13)23(7-21-11)16-12(25)10(9(5-24)27-16)22-15(26)8-2-1-3-18-4-8;/h2-7,9,13,15-16,19,25-26H,8H2,1H3,(H2,20,21)(H,23,27);1-6,8,12,14-15,18,25-26H,7H2,(H2,20,21)(H,23,27);1-4,6-7,9-10,12,16,24-25H,5H2,(H,22,26)(H2,17,19,20);1H4/t13-,15?,16+,19-;12-,14?,15+,18-;9-,10?,12+,16-;/m111./s1
InChIKeyBPEURFYYDDWZBV-XMIREFQISA-N
XLogP-0.24
TPSA441.57 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds13
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001174.18
LogP ≤ 5-0.24
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Analyze N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-fluorobenzamide;N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide;N-[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pyridine-3-carboxamide;methane with MolForge

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Related Compounds

N-[(2R,4R,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-4-fluorobenzamide;N-[(2R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide;N-[(2R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]pyridine-3-carboxamide
CID 160506855
2-amino-N-[(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-(4-hydroxyphenyl)propanamide;N-[(2R,3S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide;N-[(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]pyridine-3-carboxamide;methane
CID 161273407
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-pyridin-3-ylethanone
CID 70497378
N-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenoxypropanamide
CID 10693105
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(2-phenylethylamino)purin-9-yl]oxolan-3-yl]-3-methoxybenzamide
CID 100978721
2-amino-N-[(2S,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methylbutanamide;2-amino-N-[(2S,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pentanamide;N-[(2S,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]benzamide;N-[(2S,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-fluorobenzamide
CID 91296399
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(2-methoxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide
CID 10951933
2-amino-N-[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methylbutanamide
CID 126489225
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(7-methylnaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide
CID 100978725
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;pyridine-3-carboxamide
CID 87161346
2-amino-N-[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-fluoropentanamide
CID 126489267
(2S)-2-amino-N-[(2S,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide
CID 131876900

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-fluorobenzamide;N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide;N-[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pyridine-3-carboxamide;methane?
The IUPAC name of N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-fluorobenzamide;N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide;N-[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pyridine-3-carboxamide;methane (CID 157419103) is N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-fluorobenzamide;N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide;N-[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pyridine-3-carboxamide;methane.
What is the SMILES notation for N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-fluorobenzamide;N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide;N-[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pyridine-3-carboxamide;methane?
The canonical SMILES for N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-fluorobenzamide;N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide;N-[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pyridine-3-carboxamide;methane is C.COc1cccc(C(=O)NC2[C@@H](CO)O[C@@H](n3cnc4c(N)ccnc43)[C@H]2O)c1.Nc1ccnc2c1ncn2[C@@H]1O[C@H](CO)C(NC(=O)c2ccc(F)cc2)[C@@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(NC(=O)c2cccnc2)[C@@H]1O.
What is the InChIKey of N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-fluorobenzamide;N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide;N-[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pyridine-3-carboxamide;methane?
The InChIKey is BPEURFYYDDWZBV-XMIREFQISA-N. The full InChI is InChI=1S/C19H21N5O5.C18H18FN5O4.C16H17N7O4.CH4/c1-28-11-4-2-3-10(7-11)18(27)23-15-13(8-25)29-19(16(15)26)24-9-22-14-12(20)5-6-21-17(14)24;19-10-3-1-9(2-4-10)17(27)23-14-12(7-25)28-18(15(14)26)24-8-22-13-11(20)5-6-21-16(13)24;17-13-11-14(20-6-19-13)23(7-21-11)16-12(25)10(9(5-24)27-16)22-15(26)8-2-1-3-18-4-8;/h2-7,9,13,15-16,19,25-26H,8H2,1H3,(H2,20,21)(H,23,27);1-6,8,12,14-15,18,25-26H,7H2,(H2,20,21)(H,23,27);1-4,6-7,9-10,12,16,24-25H,5H2,(H,22,26)(H2,17,19,20);1H4/t13-,15?,16+,19-;12-,14?,15+,18-;9-,10?,12+,16-;/m111./s1.
What are the key properties of N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-fluorobenzamide;N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide;N-[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pyridine-3-carboxamide;methane?
N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-fluorobenzamide;N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide;N-[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pyridine-3-carboxamide;methane has a molecular weight of 1174.18 g/mol, XLogP of -0.24, 13 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-fluorobenzamide;N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide;N-[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pyridine-3-carboxamide;methane is sourced from PubChem (CID 157419103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).