N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutyl-6-fluoropyridine-3-carboxamide

C24H25FN8O5 — CID 131974698

About N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutyl-6-fluoropyridine-3-carboxamide

N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutyl-6-fluoropyridine-3-carboxamide (PubChem CID 131974698) has the molecular formula C24H25FN8O5 and a molecular weight of 524.51 g/mol. Its IUPAC name is N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutyl-6-fluoropyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutyl-6-fluoropyridine-3-carboxamide
• PubChem CID: 131974698
• Molecular Formula: C24H25FN8O5
• Molecular Weight: 524.51 g/mol
• Exact Mass: 524.19
• IUPAC Name: N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutyl-6-fluoropyridine-3-carboxamide
• SMILES: CNC(=O)C1OC(n2cnc3c(N)nc(C#CCN(C(=O)c4ccc(F)nc4)C4CCC4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C24H25FN8O5/c1-27-22(36)19-17(34)18(35)24(38-19)33-11-29-16-20(26)30-15(31-21(16)33)6-3-9-32(13-4-2-5-13)23(37)12-7-8-14(25)28-10-12/h7-8,10-11,13,17-19,24,34-35H,2,4-5,9H2,1H3,(H,27,36)(H2,26,30,31)/t17-,18+,19?,24?/m0/s1
• InChIKey: YURPSIARIVPECN-VZZOBAOTSA-N
• XLogP: -0.65
• TPSA: 181.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.51
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutyl-6-fluoropyridine-3-carboxamide?

The IUPAC name of N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutyl-6-fluoropyridine-3-carboxamide (CID 131974698) is N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutyl-6-fluoropyridine-3-carboxamide.

What is the SMILES notation for N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutyl-6-fluoropyridine-3-carboxamide?

The canonical SMILES for N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutyl-6-fluoropyridine-3-carboxamide is CNC(=O)C1OC(n2cnc3c(N)nc(C#CCN(C(=O)c4ccc(F)nc4)C4CCC4)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutyl-6-fluoropyridine-3-carboxamide?

The InChIKey is YURPSIARIVPECN-VZZOBAOTSA-N. The full InChI is InChI=1S/C24H25FN8O5/c1-27-22(36)19-17(34)18(35)24(38-19)33-11-29-16-20(26)30-15(31-21(16)33)6-3-9-32(13-4-2-5-13)23(37)12-7-8-14(25)28-10-12/h7-8,10-11,13,17-19,24,34-35H,2,4-5,9H2,1H3,(H,27,36)(H2,26,30,31)/t17-,18+,19?,24?/m0/s1.

What are the key properties of N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutyl-6-fluoropyridine-3-carboxamide?

N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutyl-6-fluoropyridine-3-carboxamide has a molecular weight of 524.51 g/mol, XLogP of -0.65, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutyl-6-fluoropyridine-3-carboxamide is sourced from PubChem (CID 131974698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).