2,5-diamino-6-[5-(6-aminopurin-9-yl)-4-hydroxy-3-[[3-[2-[2-[2-[2-[[3-methyl-4-(11-methyl-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4,9,11,13,16-heptaen-14-yl)phenyl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid

C57H73N13O11S — CID 123974262

About 2,5-diamino-6-[5-(6-aminopurin-9-yl)-4-hydroxy-3-[[3-[2-[2-[2-[2-[[3-methyl-4-(11-methyl-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4,9,11,13,16-heptaen-14-yl)phenyl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid

2,5-diamino-6-[5-(6-aminopurin-9-yl)-4-hydroxy-3-[[3-[2-[2-[2-[2-[[3-methyl-4-(11-methyl-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4,9,11,13,16-heptaen-14-yl)phenyl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid (PubChem CID 123974262) has the molecular formula C57H73N13O11S and a molecular weight of 1148.36 g/mol. Its IUPAC name is 2,5-diamino-6-[5-(6-aminopurin-9-yl)-4-hydroxy-3-[[3-[2-[2-[2-[2-[[3-methyl-4-(11-methyl-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4,9,11,13,16-heptaen-14-yl)phenyl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid.

Molecular Properties

• Compound Name: 2,5-diamino-6-[5-(6-aminopurin-9-yl)-4-hydroxy-3-[[3-[2-[2-[2-[2-[[3-methyl-4-(11-methyl-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4,9,11,13,16-heptaen-14-yl)phenyl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid
• PubChem CID: 123974262
• Molecular Formula: C57H73N13O11S
• Molecular Weight: 1148.36 g/mol
• Exact Mass: 1147.53
• IUPAC Name: 2,5-diamino-6-[5-(6-aminopurin-9-yl)-4-hydroxy-3-[[3-[2-[2-[2-[2-[[3-methyl-4-(11-methyl-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4,9,11,13,16-heptaen-14-yl)phenyl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid
• SMILES: Cc1cc(CS(=O)(=O)NCCOCCOCCOCCn2nncc2COC2C(CC(N)CCC(N)C(=O)O)OC(n3cnc4c(N)ncnc43)C2O)ccc1C1=c2cc(C)c3c(c2Oc2c1cc1c4c2CCCN4CCC1)CCCN=3
• InChI: InChI=1S/C57H73N13O11S/c1-33-24-35(9-11-39(33)46-42-25-34(2)47-40(7-3-13-61-47)51(42)81-52-41-8-5-16-68-15-4-6-36(49(41)68)26-43(46)52)30-82(74,75)66-14-18-76-20-22-78-23-21-77-19-17-70-38(28-65-67-70)29-79-53-45(27-37(58)10-12-44(59)57(72)73)80-56(50(53)71)69-32-64-48-54(60)62-31-63-55(48)69/h9,11,24-26,28,31-32,37,44-45,50,53,56,66,71H,3-8,10,12-23,27,29-30,58-59H2,1-2H3,(H,72,73)(H2,60,62,63)
• InChIKey: CIKRNGNXDGDYPC-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 327.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.36
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-6-[5-(6-aminopurin-9-yl)-4-hydroxy-3-[[3-[2-[2-[2-[2-[[3-methyl-4-(11-methyl-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4,9,11,13,16-heptaen-14-yl)phenyl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid?

The IUPAC name of 2,5-diamino-6-[5-(6-aminopurin-9-yl)-4-hydroxy-3-[[3-[2-[2-[2-[2-[[3-methyl-4-(11-methyl-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4,9,11,13,16-heptaen-14-yl)phenyl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid (CID 123974262) is 2,5-diamino-6-[5-(6-aminopurin-9-yl)-4-hydroxy-3-[[3-[2-[2-[2-[2-[[3-methyl-4-(11-methyl-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4,9,11,13,16-heptaen-14-yl)phenyl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid.

What is the SMILES notation for 2,5-diamino-6-[5-(6-aminopurin-9-yl)-4-hydroxy-3-[[3-[2-[2-[2-[2-[[3-methyl-4-(11-methyl-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4,9,11,13,16-heptaen-14-yl)phenyl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid?

The canonical SMILES for 2,5-diamino-6-[5-(6-aminopurin-9-yl)-4-hydroxy-3-[[3-[2-[2-[2-[2-[[3-methyl-4-(11-methyl-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4,9,11,13,16-heptaen-14-yl)phenyl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid is Cc1cc(CS(=O)(=O)NCCOCCOCCOCCn2nncc2COC2C(CC(N)CCC(N)C(=O)O)OC(n3cnc4c(N)ncnc43)C2O)ccc1C1=c2cc(C)c3c(c2Oc2c1cc1c4c2CCCN4CCC1)CCCN=3.

What is the InChIKey of 2,5-diamino-6-[5-(6-aminopurin-9-yl)-4-hydroxy-3-[[3-[2-[2-[2-[2-[[3-methyl-4-(11-methyl-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4,9,11,13,16-heptaen-14-yl)phenyl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid?

The InChIKey is CIKRNGNXDGDYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H73N13O11S/c1-33-24-35(9-11-39(33)46-42-25-34(2)47-40(7-3-13-61-47)51(42)81-52-41-8-5-16-68-15-4-6-36(49(41)68)26-43(46)52)30-82(74,75)66-14-18-76-20-22-78-23-21-77-19-17-70-38(28-65-67-70)29-79-53-45(27-37(58)10-12-44(59)57(72)73)80-56(50(53)71)69-32-64-48-54(60)62-31-63-55(48)69/h9,11,24-26,28,31-32,37,44-45,50,53,56,66,71H,3-8,10,12-23,27,29-30,58-59H2,1-2H3,(H,72,73)(H2,60,62,63).

What are the key properties of 2,5-diamino-6-[5-(6-aminopurin-9-yl)-4-hydroxy-3-[[3-[2-[2-[2-[2-[[3-methyl-4-(11-methyl-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4,9,11,13,16-heptaen-14-yl)phenyl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid?

2,5-diamino-6-[5-(6-aminopurin-9-yl)-4-hydroxy-3-[[3-[2-[2-[2-[2-[[3-methyl-4-(11-methyl-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4,9,11,13,16-heptaen-14-yl)phenyl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid has a molecular weight of 1148.36 g/mol, XLogP of 2.16, 26 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-diamino-6-[5-(6-aminopurin-9-yl)-4-hydroxy-3-[[3-[2-[2-[2-[2-[[3-methyl-4-(11-methyl-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4,9,11,13,16-heptaen-14-yl)phenyl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid is sourced from PubChem (CID 123974262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).