(2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[4-[3-[2-[2-[2-[2-(methanesulfonamido)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]oxolan-2-yl]hexanoic acid

C30H51N11O10S — CID 71037425

About (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[4-[3-[2-[2-[2-[2-(methanesulfonamido)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]oxolan-2-yl]hexanoic acid

(2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[4-[3-[2-[2-[2-[2-(methanesulfonamido)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]oxolan-2-yl]hexanoic acid (PubChem CID 71037425) has the molecular formula C30H51N11O10S and a molecular weight of 757.87 g/mol. Its IUPAC name is (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[4-[3-[2-[2-[2-[2-(methanesulfonamido)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]oxolan-2-yl]hexanoic acid.

Molecular Properties

• Compound Name: (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[4-[3-[2-[2-[2-[2-(methanesulfonamido)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]oxolan-2-yl]hexanoic acid
• PubChem CID: 71037425
• Molecular Formula: C30H51N11O10S
• Molecular Weight: 757.87 g/mol
• Exact Mass: 757.35
• IUPAC Name: (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[4-[3-[2-[2-[2-[2-(methanesulfonamido)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]oxolan-2-yl]hexanoic acid
• SMILES: CS(=O)(=O)NCCOCCOCCOCCn1nncc1CCCCO[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1C[C@@H](N)CC[C@H](N)C(=O)O
• InChI: InChI=1S/C30H51N11O10S/c1-52(45,46)38-7-10-47-12-14-49-15-13-48-11-8-41-21(17-37-39-41)4-2-3-9-50-26-23(16-20(31)5-6-22(32)30(43)44)51-29(25(26)42)40-19-36-24-27(33)34-18-35-28(24)40/h17-20,22-23,25-26,29,38,42H,2-16,31-32H2,1H3,(H,43,44)(H2,33,34,35)/t20-,22-,23+,25+,26+,29+/m0/s1
• InChIKey: YKGSTQVJNNYWFD-HCYPIUSYSA-N
• XLogP: -1.83
• TPSA: 302.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.87
LogP ≤ 5	-1.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[4-[3-[2-[2-[2-[2-(methanesulfonamido)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]oxolan-2-yl]hexanoic acid?

The IUPAC name of (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[4-[3-[2-[2-[2-[2-(methanesulfonamido)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]oxolan-2-yl]hexanoic acid (CID 71037425) is (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[4-[3-[2-[2-[2-[2-(methanesulfonamido)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]oxolan-2-yl]hexanoic acid.

What is the SMILES notation for (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[4-[3-[2-[2-[2-[2-(methanesulfonamido)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]oxolan-2-yl]hexanoic acid?

The canonical SMILES for (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[4-[3-[2-[2-[2-[2-(methanesulfonamido)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]oxolan-2-yl]hexanoic acid is CS(=O)(=O)NCCOCCOCCOCCn1nncc1CCCCO[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1C[C@@H](N)CC[C@H](N)C(=O)O.

What is the InChIKey of (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[4-[3-[2-[2-[2-[2-(methanesulfonamido)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]oxolan-2-yl]hexanoic acid?

The InChIKey is YKGSTQVJNNYWFD-HCYPIUSYSA-N. The full InChI is InChI=1S/C30H51N11O10S/c1-52(45,46)38-7-10-47-12-14-49-15-13-48-11-8-41-21(17-37-39-41)4-2-3-9-50-26-23(16-20(31)5-6-22(32)30(43)44)51-29(25(26)42)40-19-36-24-27(33)34-18-35-28(24)40/h17-20,22-23,25-26,29,38,42H,2-16,31-32H2,1H3,(H,43,44)(H2,33,34,35)/t20-,22-,23+,25+,26+,29+/m0/s1.

What are the key properties of (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[4-[3-[2-[2-[2-[2-(methanesulfonamido)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]oxolan-2-yl]hexanoic acid?

(2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[4-[3-[2-[2-[2-[2-(methanesulfonamido)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]oxolan-2-yl]hexanoic acid has a molecular weight of 757.87 g/mol, XLogP of -1.83, 26 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[4-[3-[2-[2-[2-[2-(methanesulfonamido)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]oxolan-2-yl]hexanoic acid is sourced from PubChem (CID 71037425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).