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

C54H61N19O14 — CID 91007562

IUPAC2-amino-N-[(2S,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-hydroxyphenyl)propanamide;N-[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide;N-[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pyridine-3-carboxamide
SMILESCOc1cccc(C(=O)N[C@@H]2C(O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)c1.Nc1ccnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](NC(=O)C(N)Cc2ccc(O)cc2)C1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](NC(=O)c2cccnc2)C1O
InChIInChI=1S/C20H24N6O5.C18H20N6O5.C16H17N7O4/c21-12-5-6-23-18-15(12)24-9-26(18)20-17(29)16(14(8-27)31-20)25-19(30)13(22)7-10-1-3-11(28)4-2-10;1-28-10-4-2-3-9(5-10)17(27)23-12-11(6-25)29-18(14(12)26)24-8-22-13-15(19)20-7-21-16(13)24;17-13-11-14(20-6-19-13)23(7-21-11)16-12(25)10(9(5-24)27-16)22-15(26)8-2-1-3-18-4-8/h1-6,9,13-14,16-17,20,27-29H,7-8,22H2,(H2,21,23)(H,25,30);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)/t13?,14-,16+,17?,20-;11-,12+,14?,18-;9-,10+,12?,16-/m111/s1
InChIKeyODMKDDQKKAETRD-CRCUBXPMSA-N
MW1200.20 g/mol
LogP-2.66
Rot. Bonds15

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

2-amino-N-[(2S,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-hydroxyphenyl)propanamide;N-[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide;N-[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pyridine-3-carboxamide (PubChem CID 91007562) has the molecular formula C54H61N19O14 and a molecular weight of 1200.20 g/mol. Its IUPAC name is 2-amino-N-[(2S,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-hydroxyphenyl)propanamide;N-[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide;N-[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(2S,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-hydroxyphenyl)propanamide;N-[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide;N-[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pyridine-3-carboxamide
PubChem CID91007562
Molecular FormulaC54H61N19O14
Molecular Weight1200.20 g/mol
Exact Mass1199.46
IUPAC Name2-amino-N-[(2S,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-hydroxyphenyl)propanamide;N-[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide;N-[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pyridine-3-carboxamide
SMILESCOc1cccc(C(=O)N[C@@H]2C(O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)c1.Nc1ccnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](NC(=O)C(N)Cc2ccc(O)cc2)C1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](NC(=O)c2cccnc2)C1O
InChIInChI=1S/C20H24N6O5.C18H20N6O5.C16H17N7O4/c21-12-5-6-23-18-15(12)24-9-26(18)20-17(29)16(14(8-27)31-20)25-19(30)13(22)7-10-1-3-11(28)4-2-10;1-28-10-4-2-3-9(5-10)17(27)23-12-11(6-25)29-18(14(12)26)24-8-22-13-15(19)20-7-21-16(13)24;17-13-11-14(20-6-19-13)23(7-21-11)16-12(25)10(9(5-24)27-16)22-15(26)8-2-1-3-18-4-8/h1-6,9,13-14,16-17,20,27-29H,7-8,22H2,(H2,21,23)(H,25,30);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)/t13?,14-,16+,17?,20-;11-,12+,14?,18-;9-,10+,12?,16-/m111/s1
InChIKeyODMKDDQKKAETRD-CRCUBXPMSA-N
XLogP-2.66
TPSA500.71 Ų
H-Bond Donors14
H-Bond Acceptors30
Rotatable Bonds15
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001200.20
LogP ≤ 5-2.66
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1030

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

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Related Compounds

[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy-[[(2R,3S,4R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphate
CID 118719207
[[(2R,5R)-5-(4-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl phosphate
CID 118753751
N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide
CID 44590527
N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)-3H-benzimidazole-5-carboxamide
CID 44590531
US10994015, Example 286
CID 135157032
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(E)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]oxolan-2-yl]purin-6-yl]benzamide
CID 51361634
[[(2R,3S,4R,5R)-5-[6-amino-8-(4-methoxyphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 53248458
US10994015, Example 88
CID 156905969
N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 25030381
[(2R,3S,4R,5R)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
CID 87636207
[(3S,4R,5R)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
CID 87748062
N-[9-[(2R,3R,4S,5R)-5-[[[(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(9-oxo-4H-imidazo[1,2-a]purin-3-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 142462094

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2S,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-hydroxyphenyl)propanamide;N-[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide;N-[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(2S,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-hydroxyphenyl)propanamide;N-[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide;N-[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pyridine-3-carboxamide (CID 91007562) is 2-amino-N-[(2S,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-hydroxyphenyl)propanamide;N-[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide;N-[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(2S,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-hydroxyphenyl)propanamide;N-[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide;N-[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(2S,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-hydroxyphenyl)propanamide;N-[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide;N-[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pyridine-3-carboxamide is COc1cccc(C(=O)N[C@@H]2C(O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)c1.Nc1ccnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](NC(=O)C(N)Cc2ccc(O)cc2)C1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](NC(=O)c2cccnc2)C1O.
What is the InChIKey of 2-amino-N-[(2S,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-hydroxyphenyl)propanamide;N-[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide;N-[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pyridine-3-carboxamide?
The InChIKey is ODMKDDQKKAETRD-CRCUBXPMSA-N. The full InChI is InChI=1S/C20H24N6O5.C18H20N6O5.C16H17N7O4/c21-12-5-6-23-18-15(12)24-9-26(18)20-17(29)16(14(8-27)31-20)25-19(30)13(22)7-10-1-3-11(28)4-2-10;1-28-10-4-2-3-9(5-10)17(27)23-12-11(6-25)29-18(14(12)26)24-8-22-13-15(19)20-7-21-16(13)24;17-13-11-14(20-6-19-13)23(7-21-11)16-12(25)10(9(5-24)27-16)22-15(26)8-2-1-3-18-4-8/h1-6,9,13-14,16-17,20,27-29H,7-8,22H2,(H2,21,23)(H,25,30);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)/t13?,14-,16+,17?,20-;11-,12+,14?,18-;9-,10+,12?,16-/m111/s1.
What are the key properties of 2-amino-N-[(2S,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-hydroxyphenyl)propanamide;N-[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide;N-[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pyridine-3-carboxamide?
2-amino-N-[(2S,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-hydroxyphenyl)propanamide;N-[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide;N-[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pyridine-3-carboxamide has a molecular weight of 1200.20 g/mol, XLogP of -2.66, 15 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2S,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-hydroxyphenyl)propanamide;N-[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methoxybenzamide;N-[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 91007562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).