[(2R,3R,4R,5R)-5-(9-amino-6,7-dihydroimidazo[4,5-b]azocin-3-yl)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(azidomethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C35H47N17O23P4 — CID 174111234

About [(2R,3R,4R,5R)-5-(9-amino-6,7-dihydroimidazo[4,5-b]azocin-3-yl)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(azidomethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

[(2R,3R,4R,5R)-5-(9-amino-6,7-dihydroimidazo[4,5-b]azocin-3-yl)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(azidomethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 174111234) has the molecular formula C35H47N17O23P4 and a molecular weight of 1197.75 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(9-amino-6,7-dihydroimidazo[4,5-b]azocin-3-yl)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(azidomethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(9-amino-6,7-dihydroimidazo[4,5-b]azocin-3-yl)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(azidomethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 174111234
• Molecular Formula: C35H47N17O23P4
• Molecular Weight: 1197.75 g/mol
• Exact Mass: 1197.20
• IUPAC Name: [(2R,3R,4R,5R)-5-(9-amino-6,7-dihydroimidazo[4,5-b]azocin-3-yl)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(azidomethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: CO[C@@H]1[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2CN=[N+]=[N-])O[C@H]1n1cnc2c1N=CCCC=C2N
• InChI: InChI=1S/C35H47N17O23P4/c1-66-25-24(73-76(58,59)67-8-16-22(54)23(55)32(71-16)52-12-43-20-28(52)46-35(38)48-30(20)57)17(72-33(25)50-10-41-18-14(36)4-2-3-5-40-26(18)50)9-69-78(62,63)75-79(64,65)74-77(60,61)68-7-15-13(6-44-49-39)21(53)31(70-15)51-11-42-19-27(51)45-34(37)47-29(19)56/h4-5,10-13,15-17,21-25,31-33,53-55H,2-3,6-9,36H2,1H3,(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H3,37,45,47,56)(H3,38,46,48,57)/t13-,15-,16-,17-,21-,22-,23-,24-,25-,31-,32-,33-/m1/s1
• InChIKey: XITMJCFYEVDKAH-YSSPUNNLSA-N
• XLogP: -1.30
• TPSA: 586.33 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 21
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1197.75
LogP ≤ 5	-1.30
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(9-amino-6,7-dihydroimidazo[4,5-b]azocin-3-yl)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(azidomethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2R,3R,4R,5R)-5-(9-amino-6,7-dihydroimidazo[4,5-b]azocin-3-yl)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(azidomethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 174111234) is [(2R,3R,4R,5R)-5-(9-amino-6,7-dihydroimidazo[4,5-b]azocin-3-yl)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(azidomethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(9-amino-6,7-dihydroimidazo[4,5-b]azocin-3-yl)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(azidomethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(9-amino-6,7-dihydroimidazo[4,5-b]azocin-3-yl)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(azidomethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is CO[C@@H]1[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2CN=[N+]=[N-])O[C@H]1n1cnc2c1N=CCCC=C2N.

What is the InChIKey of [(2R,3R,4R,5R)-5-(9-amino-6,7-dihydroimidazo[4,5-b]azocin-3-yl)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(azidomethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is XITMJCFYEVDKAH-YSSPUNNLSA-N. The full InChI is InChI=1S/C35H47N17O23P4/c1-66-25-24(73-76(58,59)67-8-16-22(54)23(55)32(71-16)52-12-43-20-28(52)46-35(38)48-30(20)57)17(72-33(25)50-10-41-18-14(36)4-2-3-5-40-26(18)50)9-69-78(62,63)75-79(64,65)74-77(60,61)68-7-15-13(6-44-49-39)21(53)31(70-15)51-11-42-19-27(51)45-34(37)47-29(19)56/h4-5,10-13,15-17,21-25,31-33,53-55H,2-3,6-9,36H2,1H3,(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H3,37,45,47,56)(H3,38,46,48,57)/t13-,15-,16-,17-,21-,22-,23-,24-,25-,31-,32-,33-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(9-amino-6,7-dihydroimidazo[4,5-b]azocin-3-yl)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(azidomethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

[(2R,3R,4R,5R)-5-(9-amino-6,7-dihydroimidazo[4,5-b]azocin-3-yl)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(azidomethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 1197.75 g/mol, XLogP of -1.30, 21 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(9-amino-6,7-dihydroimidazo[4,5-b]azocin-3-yl)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(azidomethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 174111234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).