[(2R)-2-amino-2-carboxyethyl]-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-(6-azidohex-2-ynyl)sulfanium

C19H26N9O5S+ — CID 140812800

About [(2R)-2-amino-2-carboxyethyl]-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-(6-azidohex-2-ynyl)sulfanium

[(2R)-2-amino-2-carboxyethyl]-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-(6-azidohex-2-ynyl)sulfanium (PubChem CID 140812800) has the molecular formula C19H26N9O5S+ and a molecular weight of 492.54 g/mol. Its IUPAC name is [(2R)-2-amino-2-carboxyethyl]-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-(6-azidohex-2-ynyl)sulfanium.

Molecular Properties

• Compound Name: [(2R)-2-amino-2-carboxyethyl]-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-(6-azidohex-2-ynyl)sulfanium
• PubChem CID: 140812800
• Molecular Formula: C19H26N9O5S+
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.18
• IUPAC Name: [(2R)-2-amino-2-carboxyethyl]-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-(6-azidohex-2-ynyl)sulfanium
• SMILES: [N-]=[N+]=NCCCC#CC[S+](C[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)C1O
• InChI: InChI=1S/C19H25N9O5S/c20-11(19(31)32)7-34(6-4-2-1-3-5-26-27-22)8-12-14(29)15(30)18(33-12)28-10-25-13-16(21)23-9-24-17(13)28/h9-12,14-15,18,29-30H,1,3,5-8,20H2,(H2-,21,23,24,31,32)/p+1/t11-,12+,14?,15-,18+,34?/m0/s1
• InChIKey: MEBSQFWWOUPSCJ-ORMMUIPHSA-O
• XLogP: -0.85
• TPSA: 231.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-2-carboxyethyl]-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-(6-azidohex-2-ynyl)sulfanium?

The IUPAC name of [(2R)-2-amino-2-carboxyethyl]-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-(6-azidohex-2-ynyl)sulfanium (CID 140812800) is [(2R)-2-amino-2-carboxyethyl]-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-(6-azidohex-2-ynyl)sulfanium.

What is the SMILES notation for [(2R)-2-amino-2-carboxyethyl]-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-(6-azidohex-2-ynyl)sulfanium?

The canonical SMILES for [(2R)-2-amino-2-carboxyethyl]-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-(6-azidohex-2-ynyl)sulfanium is [N-]=[N+]=NCCCC#CC[S+](C[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)C1O.

What is the InChIKey of [(2R)-2-amino-2-carboxyethyl]-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-(6-azidohex-2-ynyl)sulfanium?

The InChIKey is MEBSQFWWOUPSCJ-ORMMUIPHSA-O. The full InChI is InChI=1S/C19H25N9O5S/c20-11(19(31)32)7-34(6-4-2-1-3-5-26-27-22)8-12-14(29)15(30)18(33-12)28-10-25-13-16(21)23-9-24-17(13)28/h9-12,14-15,18,29-30H,1,3,5-8,20H2,(H2-,21,23,24,31,32)/p+1/t11-,12+,14?,15-,18+,34?/m0/s1.

What are the key properties of [(2R)-2-amino-2-carboxyethyl]-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-(6-azidohex-2-ynyl)sulfanium?

[(2R)-2-amino-2-carboxyethyl]-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-(6-azidohex-2-ynyl)sulfanium has a molecular weight of 492.54 g/mol, XLogP of -0.85, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-amino-2-carboxyethyl]-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-(6-azidohex-2-ynyl)sulfanium is sourced from PubChem (CID 140812800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).