(2S,5S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-(3-sulfamoylphenyl)hept-6-ynoic acid

C23H27N7O7S — CID 155523483

About (2S,5S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-(3-sulfamoylphenyl)hept-6-ynoic acid

(2S,5S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-(3-sulfamoylphenyl)hept-6-ynoic acid (PubChem CID 155523483) has the molecular formula C23H27N7O7S and a molecular weight of 545.58 g/mol. Its IUPAC name is (2S,5S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-(3-sulfamoylphenyl)hept-6-ynoic acid.

Molecular Properties

• Compound Name: (2S,5S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-(3-sulfamoylphenyl)hept-6-ynoic acid
• PubChem CID: 155523483
• Molecular Formula: C23H27N7O7S
• Molecular Weight: 545.58 g/mol
• Exact Mass: 545.17
• IUPAC Name: (2S,5S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-(3-sulfamoylphenyl)hept-6-ynoic acid
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](C#Cc2cccc(S(N)(=O)=O)c2)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C23H27N7O7S/c24-15(23(33)34)7-6-13(5-4-12-2-1-3-14(8-12)38(26,35)36)9-16-18(31)19(32)22(37-16)30-11-29-17-20(25)27-10-28-21(17)30/h1-3,8,10-11,13,15-16,18-19,22,31-32H,6-7,9,24H2,(H,33,34)(H2,25,27,28)(H2,26,35,36)/t13-,15-,16+,18+,19+,22+/m0/s1
• InChIKey: YPTRZUZOSZNLSX-AVYFSKKJSA-N
• XLogP: -1.07
• TPSA: 242.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	545.58
LogP ≤ 5	-1.07
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,5S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-(3-sulfamoylphenyl)hept-6-ynoic acid?

The IUPAC name of (2S,5S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-(3-sulfamoylphenyl)hept-6-ynoic acid (CID 155523483) is (2S,5S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-(3-sulfamoylphenyl)hept-6-ynoic acid.

What is the SMILES notation for (2S,5S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-(3-sulfamoylphenyl)hept-6-ynoic acid?

The canonical SMILES for (2S,5S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-(3-sulfamoylphenyl)hept-6-ynoic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](C#Cc2cccc(S(N)(=O)=O)c2)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of (2S,5S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-(3-sulfamoylphenyl)hept-6-ynoic acid?

The InChIKey is YPTRZUZOSZNLSX-AVYFSKKJSA-N. The full InChI is InChI=1S/C23H27N7O7S/c24-15(23(33)34)7-6-13(5-4-12-2-1-3-14(8-12)38(26,35)36)9-16-18(31)19(32)22(37-16)30-11-29-17-20(25)27-10-28-21(17)30/h1-3,8,10-11,13,15-16,18-19,22,31-32H,6-7,9,24H2,(H,33,34)(H2,25,27,28)(H2,26,35,36)/t13-,15-,16+,18+,19+,22+/m0/s1.

What are the key properties of (2S,5S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-(3-sulfamoylphenyl)hept-6-ynoic acid?

(2S,5S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-(3-sulfamoylphenyl)hept-6-ynoic acid has a molecular weight of 545.58 g/mol, XLogP of -1.07, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-(3-sulfamoylphenyl)hept-6-ynoic acid is sourced from PubChem (CID 155523483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).