[(2R,3R,4R,5R)-5-[6-acetamido-2-(diethoxymethyl)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate

C23H31N5O10 — CID 170901982

About [(2R,3R,4R,5R)-5-[6-acetamido-2-(diethoxymethyl)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-5-[6-acetamido-2-(diethoxymethyl)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate (PubChem CID 170901982) has the molecular formula C23H31N5O10 and a molecular weight of 537.53 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-[6-acetamido-2-(diethoxymethyl)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-[6-acetamido-2-(diethoxymethyl)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate
• PubChem CID: 170901982
• Molecular Formula: C23H31N5O10
• Molecular Weight: 537.53 g/mol
• Exact Mass: 537.21
• IUPAC Name: [(2R,3R,4R,5R)-5-[6-acetamido-2-(diethoxymethyl)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate
• SMILES: CCOC(OCC)c1nc(NC(C)=O)c2ncn([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2n1
• InChI: InChI=1S/C23H31N5O10/c1-7-33-23(34-8-2)20-26-19(25-11(3)29)16-21(27-20)28(10-24-16)22-18(37-14(6)32)17(36-13(5)31)15(38-22)9-35-12(4)30/h10,15,17-18,22-23H,7-9H2,1-6H3,(H,25,26,27,29)/t15-,17-,18-,22-/m1/s1
• InChIKey: GVGFLODOTAQVKV-UVLLPENVSA-N
• XLogP: 1.18
• TPSA: 179.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.53
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-[6-acetamido-2-(diethoxymethyl)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R)-5-[6-acetamido-2-(diethoxymethyl)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate (CID 170901982) is [(2R,3R,4R,5R)-5-[6-acetamido-2-(diethoxymethyl)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-[6-acetamido-2-(diethoxymethyl)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R)-5-[6-acetamido-2-(diethoxymethyl)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate is CCOC(OCC)c1nc(NC(C)=O)c2ncn([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2n1.

What is the InChIKey of [(2R,3R,4R,5R)-5-[6-acetamido-2-(diethoxymethyl)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate?

The InChIKey is GVGFLODOTAQVKV-UVLLPENVSA-N. The full InChI is InChI=1S/C23H31N5O10/c1-7-33-23(34-8-2)20-26-19(25-11(3)29)16-21(27-20)28(10-24-16)22-18(37-14(6)32)17(36-13(5)31)15(38-22)9-35-12(4)30/h10,15,17-18,22-23H,7-9H2,1-6H3,(H,25,26,27,29)/t15-,17-,18-,22-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-[6-acetamido-2-(diethoxymethyl)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate?

[(2R,3R,4R,5R)-5-[6-acetamido-2-(diethoxymethyl)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate has a molecular weight of 537.53 g/mol, XLogP of 1.18, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-[6-acetamido-2-(diethoxymethyl)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 170901982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).