N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(2-phenylethylamino)purin-9-yl]oxolan-3-yl]-3-methoxybenzamide

C26H28N6O5 — CID 100978721

IUPACN-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(2-phenylethylamino)purin-9-yl]oxolan-3-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCCc4ccccc4)ncnc32)c1
InChIInChI=1S/C26H28N6O5/c1-36-18-9-5-8-17(12-18)25(35)31-20-22(34)19(13-33)37-26(20)32-15-30-21-23(28-14-29-24(21)32)27-11-10-16-6-3-2-4-7-16/h2-9,12,14-15,19-20,22,26,33-34H,10-11,13H2,1H3,(H,31,35)(H,27,28,29)/t19-,20-,22-,26-/m1/s1
InChIKeyNGQBKJCYJORCLW-LMTWLMQPSA-N
MW504.55 g/mol
LogP1.54
Rot. Bonds9

About N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(2-phenylethylamino)purin-9-yl]oxolan-3-yl]-3-methoxybenzamide

N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(2-phenylethylamino)purin-9-yl]oxolan-3-yl]-3-methoxybenzamide (PubChem CID 100978721) has the molecular formula C26H28N6O5 and a molecular weight of 504.55 g/mol. Its IUPAC name is N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(2-phenylethylamino)purin-9-yl]oxolan-3-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(2-phenylethylamino)purin-9-yl]oxolan-3-yl]-3-methoxybenzamide
PubChem CID100978721
Molecular FormulaC26H28N6O5
Molecular Weight504.55 g/mol
Exact Mass504.21
IUPAC NameN-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(2-phenylethylamino)purin-9-yl]oxolan-3-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCCc4ccccc4)ncnc32)c1
InChIInChI=1S/C26H28N6O5/c1-36-18-9-5-8-17(12-18)25(35)31-20-22(34)19(13-33)37-26(20)32-15-30-21-23(28-14-29-24(21)32)27-11-10-16-6-3-2-4-7-16/h2-9,12,14-15,19-20,22,26,33-34H,10-11,13H2,1H3,(H,31,35)(H,27,28,29)/t19-,20-,22-,26-/m1/s1
InChIKeyNGQBKJCYJORCLW-LMTWLMQPSA-N
XLogP1.54
TPSA143.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

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
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
N-[4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide
CID 3250246
N-[(2R,3R,4S,5R)-2-[6-[2-(cyclohexen-1-yl)ethylamino]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-ethoxybenzamide
CID 10973372
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-yl]-4-methoxyquinoline-2-carboxamide
CID 11735137
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-phenoxypropylamino)purin-9-yl]oxolane-3,4-diol
CID 127030291
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
3-acetyl-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-naphthalen-1-ylethyl]amino]purin-9-yl]oxolan-3-yl]benzamide
CID 11050034
4-hydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]benzamide
CID 11071465
(2R,3S,4R,5R)-2-(aminomethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;hydrochloride
CID 121486836
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 122207763
N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(2-phenylethylamino)purin-9-yl]oxolan-3-yl]-3-methoxybenzamide?
The IUPAC name of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(2-phenylethylamino)purin-9-yl]oxolan-3-yl]-3-methoxybenzamide (CID 100978721) is N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(2-phenylethylamino)purin-9-yl]oxolan-3-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(2-phenylethylamino)purin-9-yl]oxolan-3-yl]-3-methoxybenzamide?
The canonical SMILES for N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(2-phenylethylamino)purin-9-yl]oxolan-3-yl]-3-methoxybenzamide is COc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCCc4ccccc4)ncnc32)c1.
What is the InChIKey of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(2-phenylethylamino)purin-9-yl]oxolan-3-yl]-3-methoxybenzamide?
The InChIKey is NGQBKJCYJORCLW-LMTWLMQPSA-N. The full InChI is InChI=1S/C26H28N6O5/c1-36-18-9-5-8-17(12-18)25(35)31-20-22(34)19(13-33)37-26(20)32-15-30-21-23(28-14-29-24(21)32)27-11-10-16-6-3-2-4-7-16/h2-9,12,14-15,19-20,22,26,33-34H,10-11,13H2,1H3,(H,31,35)(H,27,28,29)/t19-,20-,22-,26-/m1/s1.
What are the key properties of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(2-phenylethylamino)purin-9-yl]oxolan-3-yl]-3-methoxybenzamide?
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(2-phenylethylamino)purin-9-yl]oxolan-3-yl]-3-methoxybenzamide has a molecular weight of 504.55 g/mol, XLogP of 1.54, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(2-phenylethylamino)purin-9-yl]oxolan-3-yl]-3-methoxybenzamide is sourced from PubChem (CID 100978721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).