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

C23H25N9O5 — CID 118198254

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

N-[3-[6-amino-9-[(2R,3R,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutylpyridazine-4-carboxamide (PubChem CID 118198254) has the molecular formula C23H25N9O5 and a molecular weight of 507.51 g/mol. Its IUPAC name is N-[3-[6-amino-9-[(2R,3R,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutylpyridazine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[6-amino-9-[(2R,3R,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutylpyridazine-4-carboxamide
• PubChem CID: 118198254
• Molecular Formula: C23H25N9O5
• Molecular Weight: 507.51 g/mol
• Exact Mass: 507.20
• IUPAC Name: N-[3-[6-amino-9-[(2R,3R,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutylpyridazine-4-carboxamide
• SMILES: CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCN(C(=O)c4ccnnc4)C4CCC4)nc32)[C@H](O)C1O
• InChI: InChI=1S/C23H25N9O5/c1-25-21(35)18-16(33)17(34)23(37-18)32-11-26-15-19(24)29-14(30-20(15)32)6-3-9-31(13-4-2-5-13)22(36)12-7-8-27-28-10-12/h7-8,10-11,13,16-18,23,33-34H,2,4-5,9H2,1H3,(H,25,35)(H2,24,29,30)/t16?,17-,18+,23-/m1/s1
• InChIKey: VEHAMJYNPBYRIG-JACQSECDSA-N
• XLogP: -1.39
• TPSA: 194.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.51
LogP ≤ 5	-1.39
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 N-[3-[6-amino-9-[(2R,3R,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutylpyridazine-4-carboxamide?

The IUPAC name of N-[3-[6-amino-9-[(2R,3R,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutylpyridazine-4-carboxamide (CID 118198254) is N-[3-[6-amino-9-[(2R,3R,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutylpyridazine-4-carboxamide.

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

The canonical SMILES for N-[3-[6-amino-9-[(2R,3R,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutylpyridazine-4-carboxamide is CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCN(C(=O)c4ccnnc4)C4CCC4)nc32)[C@H](O)C1O.

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

The InChIKey is VEHAMJYNPBYRIG-JACQSECDSA-N. The full InChI is InChI=1S/C23H25N9O5/c1-25-21(35)18-16(33)17(34)23(37-18)32-11-26-15-19(24)29-14(30-20(15)32)6-3-9-31(13-4-2-5-13)22(36)12-7-8-27-28-10-12/h7-8,10-11,13,16-18,23,33-34H,2,4-5,9H2,1H3,(H,25,35)(H2,24,29,30)/t16?,17-,18+,23-/m1/s1.

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

N-[3-[6-amino-9-[(2R,3R,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutylpyridazine-4-carboxamide has a molecular weight of 507.51 g/mol, XLogP of -1.39, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-amino-9-[(2R,3R,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutylpyridazine-4-carboxamide is sourced from PubChem (CID 118198254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).