[4-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]-2-methoxyphenyl] acetate

C31H30N6O7 — CID 11039272

About [4-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]-2-methoxyphenyl] acetate

[4-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]-2-methoxyphenyl] acetate (PubChem CID 11039272) has the molecular formula C31H30N6O7 and a molecular weight of 598.62 g/mol. Its IUPAC name is [4-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]-2-methoxyphenyl] acetate.

Molecular Properties

• Compound Name: [4-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]-2-methoxyphenyl] acetate
• PubChem CID: 11039272
• Molecular Formula: C31H30N6O7
• Molecular Weight: 598.62 g/mol
• Exact Mass: 598.22
• IUPAC Name: [4-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]-2-methoxyphenyl] acetate
• SMILES: COc1cc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)ccc1OC(C)=O
• InChI: InChI=1S/C31H30N6O7/c1-17(39)43-22-11-10-19(12-23(22)42-2)30(41)36-25-27(40)24(14-38)44-31(25)37-16-35-26-28(33-15-34-29(26)37)32-13-20-8-5-7-18-6-3-4-9-21(18)20/h3-12,15-16,24-25,27,31,38,40H,13-14H2,1-2H3,(H,36,41)(H,32,33,34)/t24-,25-,27-,31-/m1/s1
• InChIKey: WIQGZGGSYUNHFW-VLVHCFGSSA-N
• XLogP: 2.57
• TPSA: 169.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.62
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]-2-methoxyphenyl] acetate?

The IUPAC name of [4-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]-2-methoxyphenyl] acetate (CID 11039272) is [4-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]-2-methoxyphenyl] acetate.

What is the SMILES notation for [4-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]-2-methoxyphenyl] acetate?

The canonical SMILES for [4-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]-2-methoxyphenyl] acetate is COc1cc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)ccc1OC(C)=O.

What is the InChIKey of [4-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]-2-methoxyphenyl] acetate?

The InChIKey is WIQGZGGSYUNHFW-VLVHCFGSSA-N. The full InChI is InChI=1S/C31H30N6O7/c1-17(39)43-22-11-10-19(12-23(22)42-2)30(41)36-25-27(40)24(14-38)44-31(25)37-16-35-26-28(33-15-34-29(26)37)32-13-20-8-5-7-18-6-3-4-9-21(18)20/h3-12,15-16,24-25,27,31,38,40H,13-14H2,1-2H3,(H,36,41)(H,32,33,34)/t24-,25-,27-,31-/m1/s1.

What are the key properties of [4-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]-2-methoxyphenyl] acetate?

[4-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]-2-methoxyphenyl] acetate has a molecular weight of 598.62 g/mol, XLogP of 2.57, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 11039272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).