ethyl 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate

C22H30N8O6 — CID 163459450

About ethyl 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate

ethyl 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate (PubChem CID 163459450) has the molecular formula C22H30N8O6 and a molecular weight of 502.53 g/mol. Its IUPAC name is ethyl 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate
• PubChem CID: 163459450
• Molecular Formula: C22H30N8O6
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.23
• IUPAC Name: ethyl 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate
• SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCN4CCN(C(=O)OCC)CC4)nc32)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C22H30N8O6/c1-3-24-20(33)17-15(31)16(32)21(36-17)30-12-25-14-18(23)26-13(27-19(14)30)6-5-7-28-8-10-29(11-9-28)22(34)35-4-2/h12,15-17,21,31-32H,3-4,7-11H2,1-2H3,(H,24,33)(H2,23,26,27)/t15-,16+,17+,21-/m1/s1
• InChIKey: BNILZKARUZOLTJ-MXTNKPTQSA-N
• XLogP: -1.71
• TPSA: 181.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	-1.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate (CID 163459450) is ethyl 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCN4CCN(C(=O)OCC)CC4)nc32)[C@@H](O)[C@H]1O.

What is the InChIKey of ethyl 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate?

The InChIKey is BNILZKARUZOLTJ-MXTNKPTQSA-N. The full InChI is InChI=1S/C22H30N8O6/c1-3-24-20(33)17-15(31)16(32)21(36-17)30-12-25-14-18(23)26-13(27-19(14)30)6-5-7-28-8-10-29(11-9-28)22(34)35-4-2/h12,15-17,21,31-32H,3-4,7-11H2,1-2H3,(H,24,33)(H2,23,26,27)/t15-,16+,17+,21-/m1/s1.

What are the key properties of ethyl 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate?

ethyl 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate has a molecular weight of 502.53 g/mol, XLogP of -1.71, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate is sourced from PubChem (CID 163459450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).