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

C24H26N8O5 — CID 131974649

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

N-[3-[6-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutylpyridine-2-carboxamide (PubChem CID 131974649) has the molecular formula C24H26N8O5 and a molecular weight of 506.52 g/mol. Its IUPAC name is N-[3-[6-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[6-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutylpyridine-2-carboxamide
• PubChem CID: 131974649
• Molecular Formula: C24H26N8O5
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.20
• IUPAC Name: N-[3-[6-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutylpyridine-2-carboxamide
• SMILES: CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCN(C(=O)c4ccccn4)C4CCC4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C24H26N8O5/c1-26-22(35)19-17(33)18(34)24(37-19)32-12-28-16-20(25)29-15(30-21(16)32)9-5-11-31(13-6-4-7-13)23(36)14-8-2-3-10-27-14/h2-3,8,10,12-13,17-19,24,33-34H,4,6-7,11H2,1H3,(H,26,35)(H2,25,29,30)/t17-,18+,19-,24+/m0/s1
• InChIKey: XRKHQDSZIRXAHT-UAKAABGRSA-N
• XLogP: -0.78
• TPSA: 181.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	-0.78
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 N-[3-[6-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutylpyridine-2-carboxamide?

The IUPAC name of N-[3-[6-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutylpyridine-2-carboxamide (CID 131974649) is N-[3-[6-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutylpyridine-2-carboxamide.

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

The canonical SMILES for N-[3-[6-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutylpyridine-2-carboxamide is CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCN(C(=O)c4ccccn4)C4CCC4)nc32)[C@H](O)[C@@H]1O.

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

The InChIKey is XRKHQDSZIRXAHT-UAKAABGRSA-N. The full InChI is InChI=1S/C24H26N8O5/c1-26-22(35)19-17(33)18(34)24(37-19)32-12-28-16-20(25)29-15(30-21(16)32)9-5-11-31(13-6-4-7-13)23(36)14-8-2-3-10-27-14/h2-3,8,10,12-13,17-19,24,33-34H,4,6-7,11H2,1H3,(H,26,35)(H2,25,29,30)/t17-,18+,19-,24+/m0/s1.

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

N-[3-[6-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutylpyridine-2-carboxamide has a molecular weight of 506.52 g/mol, XLogP of -0.78, 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-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutylpyridine-2-carboxamide is sourced from PubChem (CID 131974649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).