N-[3-[6-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-1,2-thiazole-5-carboxamide

C19H20N8O5S — CID 131974679

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-methyl-1,2-thiazole-5-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-methyl-1,2-thiazole-5-carboxamide (PubChem CID 131974679) has the molecular formula C19H20N8O5S and a molecular weight of 472.49 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-methyl-1,2-thiazole-5-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-methyl-1,2-thiazole-5-carboxamide
• PubChem CID: 131974679
• Molecular Formula: C19H20N8O5S
• Molecular Weight: 472.49 g/mol
• Exact Mass: 472.13
• 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-methyl-1,2-thiazole-5-carboxamide
• SMILES: CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCN(C)C(=O)c4ccns4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C19H20N8O5S/c1-21-17(30)14-12(28)13(29)19(32-14)27-8-22-11-15(20)24-10(25-16(11)27)4-3-7-26(2)18(31)9-5-6-23-33-9/h5-6,8,12-14,19,28-29H,7H2,1-2H3,(H,21,30)(H2,20,24,25)/t12-,13+,14-,19+/m0/s1
• InChIKey: QLJHVXSIIFNGSS-SSHHRWTQSA-N
• XLogP: -1.65
• TPSA: 181.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.49
LogP ≤ 5	-1.65
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,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-1,2-thiazole-5-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-methyl-1,2-thiazole-5-carboxamide (CID 131974679) 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-methyl-1,2-thiazole-5-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-methyl-1,2-thiazole-5-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-methyl-1,2-thiazole-5-carboxamide is CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCN(C)C(=O)c4ccns4)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-methyl-1,2-thiazole-5-carboxamide?

The InChIKey is QLJHVXSIIFNGSS-SSHHRWTQSA-N. The full InChI is InChI=1S/C19H20N8O5S/c1-21-17(30)14-12(28)13(29)19(32-14)27-8-22-11-15(20)24-10(25-16(11)27)4-3-7-26(2)18(31)9-5-6-23-33-9/h5-6,8,12-14,19,28-29H,7H2,1-2H3,(H,21,30)(H2,20,24,25)/t12-,13+,14-,19+/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-methyl-1,2-thiazole-5-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-methyl-1,2-thiazole-5-carboxamide has a molecular weight of 472.49 g/mol, XLogP of -1.65, 4 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,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-1,2-thiazole-5-carboxamide is sourced from PubChem (CID 131974679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).