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

C23H30N6O6 — CID 6456013

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

methyl 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate (PubChem CID 6456013) has the molecular formula C23H30N6O6 and a molecular weight of 486.53 g/mol. Its IUPAC name is methyl 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate
• PubChem CID: 6456013
• Molecular Formula: C23H30N6O6
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.22
• IUPAC Name: methyl 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate
• SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCC4CCC(C(=O)OC)CC4)nc32)C(O)C1O
• InChI: InChI=1S/C23H30N6O6/c1-3-25-21(32)18-16(30)17(31)22(35-18)29-11-26-15-19(24)27-14(28-20(15)29)6-4-5-12-7-9-13(10-8-12)23(33)34-2/h11-13,16-18,22,30-31H,3,5,7-10H2,1-2H3,(H,25,32)(H2,24,27,28)/t12?,13?,16?,17?,18-,22+/m0/s1
• InChIKey: FLEVIENZILQUKB-FFFDGBMNSA-N
• XLogP: -0.12
• TPSA: 174.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate (CID 6456013) is methyl 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate.

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

The canonical SMILES for methyl 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCC4CCC(C(=O)OC)CC4)nc32)C(O)C1O.

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

The InChIKey is FLEVIENZILQUKB-FFFDGBMNSA-N. The full InChI is InChI=1S/C23H30N6O6/c1-3-25-21(32)18-16(30)17(31)22(35-18)29-11-26-15-19(24)27-14(28-20(15)29)6-4-5-12-7-9-13(10-8-12)23(33)34-2/h11-13,16-18,22,30-31H,3,5,7-10H2,1-2H3,(H,25,32)(H2,24,27,28)/t12?,13?,16?,17?,18-,22+/m0/s1.

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

methyl 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate has a molecular weight of 486.53 g/mol, XLogP of -0.12, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 6456013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).