ethyl 1-[[9-[(2R,3R,5S)-3-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-amino-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylate

C21H27N5O8 — CID 150735415

About ethyl 1-[[9-[(2R,3R,5S)-3-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-amino-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylate

ethyl 1-[[9-[(2R,3R,5S)-3-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-amino-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylate (PubChem CID 150735415) has the molecular formula C21H27N5O8 and a molecular weight of 477.47 g/mol. Its IUPAC name is ethyl 1-[[9-[(2R,3R,5S)-3-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-amino-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[9-[(2R,3R,5S)-3-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-amino-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylate
• PubChem CID: 150735415
• Molecular Formula: C21H27N5O8
• Molecular Weight: 477.47 g/mol
• Exact Mass: 477.19
• IUPAC Name: ethyl 1-[[9-[(2R,3R,5S)-3-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-amino-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(Cn2c(=O)n([C@@H]3O[C@H](COC(C)=O)C[C@H]3OC(C)=O)c3nc(N)ncc32)CC1
• InChI: InChI=1S/C21H27N5O8/c1-4-31-18(29)21(5-6-21)10-25-14-8-23-19(22)24-16(14)26(20(25)30)17-15(33-12(3)28)7-13(34-17)9-32-11(2)27/h8,13,15,17H,4-7,9-10H2,1-3H3,(H2,22,23,24)/t13-,15+,17+/m0/s1
• InChIKey: JSSLXFORDMJARX-YSVLISHTSA-N
• XLogP: 0.30
• TPSA: 166.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.47
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[9-[(2R,3R,5S)-3-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-amino-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 1-[[9-[(2R,3R,5S)-3-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-amino-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylate (CID 150735415) is ethyl 1-[[9-[(2R,3R,5S)-3-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-amino-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 1-[[9-[(2R,3R,5S)-3-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-amino-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 1-[[9-[(2R,3R,5S)-3-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-amino-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylate is CCOC(=O)C1(Cn2c(=O)n([C@@H]3O[C@H](COC(C)=O)C[C@H]3OC(C)=O)c3nc(N)ncc32)CC1.

What is the InChIKey of ethyl 1-[[9-[(2R,3R,5S)-3-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-amino-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylate?

The InChIKey is JSSLXFORDMJARX-YSVLISHTSA-N. The full InChI is InChI=1S/C21H27N5O8/c1-4-31-18(29)21(5-6-21)10-25-14-8-23-19(22)24-16(14)26(20(25)30)17-15(33-12(3)28)7-13(34-17)9-32-11(2)27/h8,13,15,17H,4-7,9-10H2,1-3H3,(H2,22,23,24)/t13-,15+,17+/m0/s1.

What are the key properties of ethyl 1-[[9-[(2R,3R,5S)-3-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-amino-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylate?

ethyl 1-[[9-[(2R,3R,5S)-3-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-amino-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylate has a molecular weight of 477.47 g/mol, XLogP of 0.30, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[9-[(2R,3R,5S)-3-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-amino-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 150735415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).