2-aminoethyl 4-[3-[6-amino-9-[(2R)-5-(ethylcarbamoyl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate

C24H31N7O6 — CID 142819844

About 2-aminoethyl 4-[3-[6-amino-9-[(2R)-5-(ethylcarbamoyl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate

2-aminoethyl 4-[3-[6-amino-9-[(2R)-5-(ethylcarbamoyl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate (PubChem CID 142819844) has the molecular formula C24H31N7O6 and a molecular weight of 513.56 g/mol. Its IUPAC name is 2-aminoethyl 4-[3-[6-amino-9-[(2R)-5-(ethylcarbamoyl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: 2-aminoethyl 4-[3-[6-amino-9-[(2R)-5-(ethylcarbamoyl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate
• PubChem CID: 142819844
• Molecular Formula: C24H31N7O6
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.23
• IUPAC Name: 2-aminoethyl 4-[3-[6-amino-9-[(2R)-5-(ethylcarbamoyl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate
• SMILES: CCNC(=O)C1=C(O)C(O)[C@H](n2cnc3c(N)nc(C#CCC4CCC(C(=O)OCCN)CC4)nc32)O1
• InChI: InChI=1S/C24H31N7O6/c1-2-27-22(34)19-17(32)18(33)23(37-19)31-12-28-16-20(26)29-15(30-21(16)31)5-3-4-13-6-8-14(9-7-13)24(35)36-11-10-25/h12-14,18,23,32-33H,2,4,6-11,25H2,1H3,(H,27,34)(H2,26,29,30)/t13?,14?,18?,23-/m1/s1
• InChIKey: CZCGBMNHXYVORB-MVVQWHTDSA-N
• XLogP: 0.25
• TPSA: 200.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	5
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 2-aminoethyl 4-[3-[6-amino-9-[(2R)-5-(ethylcarbamoyl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate?

The IUPAC name of 2-aminoethyl 4-[3-[6-amino-9-[(2R)-5-(ethylcarbamoyl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate (CID 142819844) is 2-aminoethyl 4-[3-[6-amino-9-[(2R)-5-(ethylcarbamoyl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate.

What is the SMILES notation for 2-aminoethyl 4-[3-[6-amino-9-[(2R)-5-(ethylcarbamoyl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate?

The canonical SMILES for 2-aminoethyl 4-[3-[6-amino-9-[(2R)-5-(ethylcarbamoyl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate is CCNC(=O)C1=C(O)C(O)[C@H](n2cnc3c(N)nc(C#CCC4CCC(C(=O)OCCN)CC4)nc32)O1.

What is the InChIKey of 2-aminoethyl 4-[3-[6-amino-9-[(2R)-5-(ethylcarbamoyl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate?

The InChIKey is CZCGBMNHXYVORB-MVVQWHTDSA-N. The full InChI is InChI=1S/C24H31N7O6/c1-2-27-22(34)19-17(32)18(33)23(37-19)31-12-28-16-20(26)29-15(30-21(16)31)5-3-4-13-6-8-14(9-7-13)24(35)36-11-10-25/h12-14,18,23,32-33H,2,4,6-11,25H2,1H3,(H,27,34)(H2,26,29,30)/t13?,14?,18?,23-/m1/s1.

What are the key properties of 2-aminoethyl 4-[3-[6-amino-9-[(2R)-5-(ethylcarbamoyl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate?

2-aminoethyl 4-[3-[6-amino-9-[(2R)-5-(ethylcarbamoyl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate has a molecular weight of 513.56 g/mol, XLogP of 0.25, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl 4-[3-[6-amino-9-[(2R)-5-(ethylcarbamoyl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 142819844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).