[(2R,3R,4R)-3,4-diacetyloxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

C23H32N6O8 — CID 91176538

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

[(2R,3R,4R)-3,4-diacetyloxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 91176538) has the molecular formula C23H32N6O8 and a molecular weight of 520.54 g/mol. Its IUPAC name is [(2R,3R,4R)-3,4-diacetyloxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R)-3,4-diacetyloxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
• PubChem CID: 91176538
• Molecular Formula: C23H32N6O8
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.23
• IUPAC Name: [(2R,3R,4R)-3,4-diacetyloxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
• SMILES: CC(=O)O[C@@H]1[C@@H](COC(=O)[C@@H](N)C(C)C)OC(n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@@H]1OC(C)=O
• InChI: InChI=1S/C23H32N6O8/c1-11(2)16(24)23(32)34-8-15-18(35-12(3)30)19(36-13(4)31)22(37-15)29-10-27-17-20(25-9-26-21(17)29)28-14-5-6-33-7-14/h9-11,14-16,18-19,22H,5-8,24H2,1-4H3,(H,25,26,28)/t14-,15-,16+,18-,19-,22?/m1/s1
• InChIKey: NTQRHQMXSPAYJM-IXKBKHBMSA-N
• XLogP: 0.31
• TPSA: 179.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	0.31
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)-3,4-diacetyloxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [(2R,3R,4R)-3,4-diacetyloxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 91176538) is [(2R,3R,4R)-3,4-diacetyloxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.

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

The canonical SMILES for [(2R,3R,4R)-3,4-diacetyloxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is CC(=O)O[C@@H]1[C@@H](COC(=O)[C@@H](N)C(C)C)OC(n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@@H]1OC(C)=O.

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

The InChIKey is NTQRHQMXSPAYJM-IXKBKHBMSA-N. The full InChI is InChI=1S/C23H32N6O8/c1-11(2)16(24)23(32)34-8-15-18(35-12(3)30)19(36-13(4)31)22(37-15)29-10-27-17-20(25-9-26-21(17)29)28-14-5-6-33-7-14/h9-11,14-16,18-19,22H,5-8,24H2,1-4H3,(H,25,26,28)/t14-,15-,16+,18-,19-,22?/m1/s1.

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

[(2R,3R,4R)-3,4-diacetyloxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 520.54 g/mol, XLogP of 0.31, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R)-3,4-diacetyloxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 91176538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).