N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-methoxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide

C30H30N6O6 — CID 11731457

About N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-methoxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide

N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-methoxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide (PubChem CID 11731457) has the molecular formula C30H30N6O6 and a molecular weight of 570.61 g/mol. Its IUPAC name is N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-methoxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-methoxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide
• PubChem CID: 11731457
• Molecular Formula: C30H30N6O6
• Molecular Weight: 570.61 g/mol
• Exact Mass: 570.22
• IUPAC Name: N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-methoxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4cc(OC)cc5ccccc45)ncnc32)c1
• InChI: InChI=1S/C30H30N6O6/c1-40-20-8-5-7-18(11-20)29(39)35-24-26(38)23(14-37)42-30(24)36-16-34-25-27(32-15-33-28(25)36)31-13-19-12-21(41-2)10-17-6-3-4-9-22(17)19/h3-12,15-16,23-24,26,30,37-38H,13-14H2,1-2H3,(H,35,39)(H,31,32,33)/t23-,24-,26-,30-/m1/s1
• InChIKey: ZBOPYJAIRJVQBA-JVUUKAHWSA-N
• XLogP: 2.66
• TPSA: 152.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.61
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-methoxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide?

The IUPAC name of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-methoxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide (CID 11731457) is N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-methoxynaphthalen-1-yl)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-[(3-methoxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide?

The canonical SMILES for N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-methoxynaphthalen-1-yl)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(NCc4cc(OC)cc5ccccc45)ncnc32)c1.

What is the InChIKey of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-methoxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide?

The InChIKey is ZBOPYJAIRJVQBA-JVUUKAHWSA-N. The full InChI is InChI=1S/C30H30N6O6/c1-40-20-8-5-7-18(11-20)29(39)35-24-26(38)23(14-37)42-30(24)36-16-34-25-27(32-15-33-28(25)36)31-13-19-12-21(41-2)10-17-6-3-4-9-22(17)19/h3-12,15-16,23-24,26,30,37-38H,13-14H2,1-2H3,(H,35,39)(H,31,32,33)/t23-,24-,26-,30-/m1/s1.

What are the key properties of N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-methoxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide?

N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-methoxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide has a molecular weight of 570.61 g/mol, XLogP of 2.66, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[(3-methoxynaphthalen-1-yl)methylamino]purin-9-yl]oxolan-3-yl]-3-methoxybenzamide is sourced from PubChem (CID 11731457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).