tert-butyl 3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate

C22H27N7O8 — CID 146157037

About tert-butyl 3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate

tert-butyl 3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate (PubChem CID 146157037) has the molecular formula C22H27N7O8 and a molecular weight of 517.50 g/mol. Its IUPAC name is tert-butyl 3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate
• PubChem CID: 146157037
• Molecular Formula: C22H27N7O8
• Molecular Weight: 517.50 g/mol
• Exact Mass: 517.19
• IUPAC Name: tert-butyl 3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate
• SMILES: CC(=O)OCC1C(OC(C)=O)C(OC(C)=O)C(c2c[nH]c3c(N=[N+]=[N-])ncnc23)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H27N7O8/c1-10(30)34-8-14-18(35-11(2)31)19(36-12(3)32)17(29(14)21(33)37-22(4,5)6)13-7-24-16-15(13)25-9-26-20(16)27-28-23/h7,9,14,17-19,24H,8H2,1-6H3
• InChIKey: TWDCEVCHMWHXIX-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 198.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.50
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate (CID 146157037) is tert-butyl 3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate is CC(=O)OCC1C(OC(C)=O)C(OC(C)=O)C(c2c[nH]c3c(N=[N+]=[N-])ncnc23)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate?

The InChIKey is TWDCEVCHMWHXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O8/c1-10(30)34-8-14-18(35-11(2)31)19(36-12(3)32)17(29(14)21(33)37-22(4,5)6)13-7-24-16-15(13)25-9-26-20(16)27-28-23/h7,9,14,17-19,24H,8H2,1-6H3.

What are the key properties of tert-butyl 3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate?

tert-butyl 3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate has a molecular weight of 517.50 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 146157037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).