[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(ethylamino)-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl acetate

C22H30N6O8 — CID 20592056

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(ethylamino)-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(ethylamino)-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 20592056) has the molecular formula C22H30N6O8 and a molecular weight of 506.52 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(ethylamino)-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(ethylamino)-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 20592056
• Molecular Formula: C22H30N6O8
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.21
• IUPAC Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(ethylamino)-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl acetate
• SMILES: CCNc1nc2c(N[C@@H]3CCOC3)ncnc2n1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C22H30N6O8/c1-5-23-22-27-16-19(26-14-6-7-32-8-14)24-10-25-20(16)28(22)21-18(35-13(4)31)17(34-12(3)30)15(36-21)9-33-11(2)29/h10,14-15,17-18,21H,5-9H2,1-4H3,(H,23,27)(H,24,25,26)/t14-,15-,17-,18-,21-/m1/s1
• InChIKey: ZEZCKDOYZJTJEP-SQDDPSDBSA-N
• XLogP: 0.78
• TPSA: 165.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(ethylamino)-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(ethylamino)-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl acetate (CID 20592056) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(ethylamino)-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(ethylamino)-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(ethylamino)-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl acetate is CCNc1nc2c(N[C@@H]3CCOC3)ncnc2n1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(ethylamino)-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl acetate?

The InChIKey is ZEZCKDOYZJTJEP-SQDDPSDBSA-N. The full InChI is InChI=1S/C22H30N6O8/c1-5-23-22-27-16-19(26-14-6-7-32-8-14)24-10-25-20(16)28(22)21-18(35-13(4)31)17(34-12(3)30)15(36-21)9-33-11(2)29/h10,14-15,17-18,21H,5-9H2,1-4H3,(H,23,27)(H,24,25,26)/t14-,15-,17-,18-,21-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(ethylamino)-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl acetate?

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(ethylamino)-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 506.52 g/mol, XLogP of 0.78, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(ethylamino)-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 20592056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).