(2S)-2-amino-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(3-carbamoylphenyl)prop-2-ynyl]amino]butanoic acid

C24H28N8O6 — CID 170453305

About (2S)-2-amino-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(3-carbamoylphenyl)prop-2-ynyl]amino]butanoic acid

(2S)-2-amino-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(3-carbamoylphenyl)prop-2-ynyl]amino]butanoic acid (PubChem CID 170453305) has the molecular formula C24H28N8O6 and a molecular weight of 524.54 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(3-carbamoylphenyl)prop-2-ynyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(3-carbamoylphenyl)prop-2-ynyl]amino]butanoic acid
• PubChem CID: 170453305
• Molecular Formula: C24H28N8O6
• Molecular Weight: 524.54 g/mol
• Exact Mass: 524.21
• IUPAC Name: (2S)-2-amino-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(3-carbamoylphenyl)prop-2-ynyl]amino]butanoic acid
• SMILES: NC(=O)c1cccc(C#CCN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)C2O)c1
• InChI: InChI=1S/C24H28N8O6/c25-15(24(36)37)6-8-31(7-2-4-13-3-1-5-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3,5,9,11-12,15-16,18-19,23,33-34H,6-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16+,18?,19-,23+/m0/s1
• InChIKey: BWPXKNJHQXYKGO-AYKAXCRJSA-N
• XLogP: -1.72
• TPSA: 228.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	524.54
LogP ≤ 5	-1.72
H-Bond Donors ≤ 5	6
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 (2S)-2-amino-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(3-carbamoylphenyl)prop-2-ynyl]amino]butanoic acid?

The IUPAC name of (2S)-2-amino-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(3-carbamoylphenyl)prop-2-ynyl]amino]butanoic acid (CID 170453305) is (2S)-2-amino-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(3-carbamoylphenyl)prop-2-ynyl]amino]butanoic acid.

What is the SMILES notation for (2S)-2-amino-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(3-carbamoylphenyl)prop-2-ynyl]amino]butanoic acid?

The canonical SMILES for (2S)-2-amino-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(3-carbamoylphenyl)prop-2-ynyl]amino]butanoic acid is NC(=O)c1cccc(C#CCN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)C2O)c1.

What is the InChIKey of (2S)-2-amino-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(3-carbamoylphenyl)prop-2-ynyl]amino]butanoic acid?

The InChIKey is BWPXKNJHQXYKGO-AYKAXCRJSA-N. The full InChI is InChI=1S/C24H28N8O6/c25-15(24(36)37)6-8-31(7-2-4-13-3-1-5-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3,5,9,11-12,15-16,18-19,23,33-34H,6-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16+,18?,19-,23+/m0/s1.

What are the key properties of (2S)-2-amino-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(3-carbamoylphenyl)prop-2-ynyl]amino]butanoic acid?

(2S)-2-amino-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(3-carbamoylphenyl)prop-2-ynyl]amino]butanoic acid has a molecular weight of 524.54 g/mol, XLogP of -1.72, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(3-carbamoylphenyl)prop-2-ynyl]amino]butanoic acid is sourced from PubChem (CID 170453305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).