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

C26H28N6O5 — CID 10029114

IUPACN-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(2-methylphenyl)methylamino]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(NCc4ccccc4C)ncnc32)c1
InChIInChI=1S/C26H28N6O5/c1-15-6-3-4-7-17(15)11-27-23-21-24(29-13-28-23)32(14-30-21)26-20(22(34)19(12-33)37-26)31-25(35)16-8-5-9-18(10-16)36-2/h3-10,13-14,19-20,22,26,33-34H,11-12H2,1-2H3,(H,31,35)(H,27,28,29)/t19-,20-,22-,26-/m1/s1
InChIKeyQHYNPSDNHHLAEY-LMTWLMQPSA-N
MW504.55 g/mol
LogP1.80
Rot. Bonds8

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

N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(2-methylphenyl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide (PubChem CID 10029114) 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-methylphenyl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(2-methylphenyl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide
PubChem CID10029114
Molecular FormulaC26H28N6O5
Molecular Weight504.55 g/mol
Exact Mass504.21
IUPAC NameN-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(2-methylphenyl)methylamino]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(NCc4ccccc4C)ncnc32)c1
InChIInChI=1S/C26H28N6O5/c1-15-6-3-4-7-17(15)11-27-23-21-24(29-13-28-23)32(14-30-21)26-20(22(34)19(12-33)37-26)31-25(35)16-8-5-9-18(10-16)36-2/h3-10,13-14,19-20,22,26,33-34H,11-12H2,1-2H3,(H,31,35)(H,27,28,29)/t19-,20-,22-,26-/m1/s1
InChIKeyQHYNPSDNHHLAEY-LMTWLMQPSA-N
XLogP1.80
TPSA143.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(2-methylphenyl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(2-methylphenyl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide?
The IUPAC name of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(2-methylphenyl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide (CID 10029114) is N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(2-methylphenyl)methylamino]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-methylphenyl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide?
The canonical SMILES for N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(2-methylphenyl)methylamino]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(NCc4ccccc4C)ncnc32)c1.
What is the InChIKey of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(2-methylphenyl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide?
The InChIKey is QHYNPSDNHHLAEY-LMTWLMQPSA-N. The full InChI is InChI=1S/C26H28N6O5/c1-15-6-3-4-7-17(15)11-27-23-21-24(29-13-28-23)32(14-30-21)26-20(22(34)19(12-33)37-26)31-25(35)16-8-5-9-18(10-16)36-2/h3-10,13-14,19-20,22,26,33-34H,11-12H2,1-2H3,(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-methylphenyl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide?
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(2-methylphenyl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide has a molecular weight of 504.55 g/mol, XLogP of 1.80, 8 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-methylphenyl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide is sourced from PubChem (CID 10029114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).