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

C32H30N6O8 — CID 11028555

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

[3-acetyloxy-5-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]phenyl] acetate (PubChem CID 11028555) has the molecular formula C32H30N6O8 and a molecular weight of 626.63 g/mol. Its IUPAC name is [3-acetyloxy-5-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-acetyloxy-5-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]phenyl] acetate
• PubChem CID: 11028555
• Molecular Formula: C32H30N6O8
• Molecular Weight: 626.63 g/mol
• Exact Mass: 626.21
• IUPAC Name: [3-acetyloxy-5-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]phenyl] acetate
• SMILES: CC(=O)Oc1cc(OC(C)=O)cc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)c1
• InChI: InChI=1S/C32H30N6O8/c1-17(40)44-22-10-21(11-23(12-22)45-18(2)41)31(43)37-26-28(42)25(14-39)46-32(26)38-16-36-27-29(34-15-35-30(27)38)33-13-20-8-5-7-19-6-3-4-9-24(19)20/h3-12,15-16,25-26,28,32,39,42H,13-14H2,1-2H3,(H,37,43)(H,33,34,35)/t25-,26-,28-,32-/m1/s1
• InChIKey: YDYWBMRERFJLOP-VSLBMGRTSA-N
• XLogP: 2.49
• TPSA: 187.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.63
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-acetyloxy-5-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]phenyl] acetate (CID 11028555) is [3-acetyloxy-5-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]phenyl] acetate.

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

The canonical SMILES for [3-acetyloxy-5-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]phenyl] acetate is CC(=O)Oc1cc(OC(C)=O)cc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)c1.

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

The InChIKey is YDYWBMRERFJLOP-VSLBMGRTSA-N. The full InChI is InChI=1S/C32H30N6O8/c1-17(40)44-22-10-21(11-23(12-22)45-18(2)41)31(43)37-26-28(42)25(14-39)46-32(26)38-16-36-27-29(34-15-35-30(27)38)33-13-20-8-5-7-19-6-3-4-9-24(19)20/h3-12,15-16,25-26,28,32,39,42H,13-14H2,1-2H3,(H,37,43)(H,33,34,35)/t25-,26-,28-,32-/m1/s1.

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

[3-acetyloxy-5-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]phenyl] acetate has a molecular weight of 626.63 g/mol, XLogP of 2.49, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyloxy-5-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 11028555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).