[11-azidoundecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate

C17H39N3O21P6 — CID 155648275

IUPAC[11-azidoundecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
SMILESCC1CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCCCCCCCCCCCN=[N+]=[N-])O1
InChIInChI=1S/C17H39N3O21P6/c1-15-13-16(21)17(36-15)14-35-43(24,25)38-45(28,29)40-47(32,33)41-46(30,31)39-44(26,27)37-42(22,23)34-12-10-8-6-4-2-3-5-7-9-11-19-20-18/h15-17,21H,2-14H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyKWKLLTHXLXTDBX-UHFFFAOYSA-N
MW807.34 g/mol
LogP5.06
Rot. Bonds26

About [11-azidoundecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate

[11-azidoundecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate (PubChem CID 155648275) has the molecular formula C17H39N3O21P6 and a molecular weight of 807.34 g/mol. Its IUPAC name is [11-azidoundecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[11-azidoundecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
PubChem CID155648275
Molecular FormulaC17H39N3O21P6
Molecular Weight807.34 g/mol
Exact Mass807.05
IUPAC Name[11-azidoundecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
SMILESCC1CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCCCCCCCCCCCN=[N+]=[N-])O1
InChIInChI=1S/C17H39N3O21P6/c1-15-13-16(21)17(36-15)14-35-43(24,25)38-45(28,29)40-47(32,33)41-46(30,31)39-44(26,27)37-42(22,23)34-12-10-8-6-4-2-3-5-7-9-11-19-20-18/h15-17,21H,2-14H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyKWKLLTHXLXTDBX-UHFFFAOYSA-N
XLogP5.06
TPSA366.63 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500807.34
LogP ≤ 55.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[10-azidodecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,5R)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 140846449
[6-(6-aminohexanoylamino)hexoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 129149545
[6-(4-azidobutanoylamino)hexoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 174331815
(3-hydroxy-5-methyloxolan-2-yl)methyl dihydrogen phosphate
CID 23594182
4-[1-[3-[hydroxy-[hydroxy-[hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxypropyl]triazol-4-yl]butyl methyl hydrogen phosphate
CID 148804761
CID 59084172
CID 59084172
[[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 157081438
[6-aminohexoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate
CID 89021786
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(6-azidohexoxy)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 72735280
[(2R,5S)-2-[[butoxy(hydroxy)phosphoryl]oxymethyl]-5-methyloxolan-3-yl] butyl hydrogen phosphate
CID 163761070
hydroxy-[[[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]methyl]phosphinate
CID 159122969
[[(2S,5S)-3-azido-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3R,5S)-3-[but-3-ynoxy(hydroxy)phosphoryl]oxy-4-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]peroxy-hydroxyphosphoryl] hydrogen phosphate
CID 165098354

Frequently Asked Questions

What is the IUPAC name of [11-azidoundecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate?
The IUPAC name of [11-azidoundecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate (CID 155648275) is [11-azidoundecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate.
What is the SMILES notation for [11-azidoundecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate?
The canonical SMILES for [11-azidoundecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate is CC1CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCCCCCCCCCCCN=[N+]=[N-])O1.
What is the InChIKey of [11-azidoundecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate?
The InChIKey is KWKLLTHXLXTDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H39N3O21P6/c1-15-13-16(21)17(36-15)14-35-43(24,25)38-45(28,29)40-47(32,33)41-46(30,31)39-44(26,27)37-42(22,23)34-12-10-8-6-4-2-3-5-7-9-11-19-20-18/h15-17,21H,2-14H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33).
What are the key properties of [11-azidoundecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate?
[11-azidoundecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate has a molecular weight of 807.34 g/mol, XLogP of 5.06, 26 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [11-azidoundecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 155648275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).