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

C52H55FN18O13 — CID 160506855

About 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

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 (PubChem CID 160506855) has the molecular formula C52H55FN18O13 and a molecular weight of 1159.12 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 160506855
• Molecular Formula: C52H55FN18O13
• Molecular Weight: 1159.12 g/mol
• Exact Mass: 1158.42
• IUPAC Name: 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
• SMILES: COc1cccc(C(=O)NC2[C@@H](O)[C@@H](CO)O[C@H]2n2cnc3c(N)ncnc32)c1.Nc1ccnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)C1NC(=O)c1ccc(F)cc1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)C1NC(=O)c1cccnc1
• InChI: InChI=1S/C18H18FN5O4.C18H20N6O5.C16H17N7O4/c19-10-3-1-9(2-4-10)17(27)23-14-15(26)12(7-25)28-18(14)24-8-22-13-11(20)5-6-21-16(13)24;1-28-10-4-2-3-9(5-10)17(27)23-12-14(26)11(6-25)29-18(12)24-8-22-13-15(19)20-7-21-16(13)24;17-13-11-14(20-6-19-13)23(7-21-11)16-10(12(25)9(5-24)27-16)22-15(26)8-2-1-3-18-4-8/h1-6,8,12,14-15,18,25-26H,7H2,(H2,20,21)(H,23,27);2-5,7-8,11-12,14,18,25-26H,6H2,1H3,(H,23,27)(H2,19,20,21);1-4,6-7,9-10,12,16,24-25H,5H2,(H,22,26)(H2,17,19,20)/t12-,14?,15+,18-;11-,12?,14+,18-;9-,10?,12+,16-/m111/s1
• InChIKey: QSNHDMRRQRKHOR-CZROCHQKSA-N
• XLogP: -1.48
• TPSA: 454.46 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 13
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.12
LogP ≤ 5	-1.48
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cccc(C(=O)NC2[C@@H](O)[C@@H](CO)O[C@H]2n2cnc3c(N)ncnc32)c1.Nc1ccnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)C1NC(=O)c1ccc(F)cc1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)C1NC(=O)c1cccnc1.

What is the InChIKey of 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?

The InChIKey is QSNHDMRRQRKHOR-CZROCHQKSA-N. The full InChI is InChI=1S/C18H18FN5O4.C18H20N6O5.C16H17N7O4/c19-10-3-1-9(2-4-10)17(27)23-14-15(26)12(7-25)28-18(14)24-8-22-13-11(20)5-6-21-16(13)24;1-28-10-4-2-3-9(5-10)17(27)23-12-14(26)11(6-25)29-18(12)24-8-22-13-15(19)20-7-21-16(13)24;17-13-11-14(20-6-19-13)23(7-21-11)16-10(12(25)9(5-24)27-16)22-15(26)8-2-1-3-18-4-8/h1-6,8,12,14-15,18,25-26H,7H2,(H2,20,21)(H,23,27);2-5,7-8,11-12,14,18,25-26H,6H2,1H3,(H,23,27)(H2,19,20,21);1-4,6-7,9-10,12,16,24-25H,5H2,(H,22,26)(H2,17,19,20)/t12-,14?,15+,18-;11-,12?,14+,18-;9-,10?,12+,16-/m111/s1.

What are the key properties of 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?

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 has a molecular weight of 1159.12 g/mol, XLogP of -1.48, 13 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 160506855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).