[10-azidodecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,5R)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate

C16H37N3O21P6 — CID 140846449

IUPAC[10-azidodecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,5R)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
SMILESC[C@@H]1CC(O)[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCCCCCCCCCCN=[N+]=[N-])O1
InChIInChI=1S/C16H37N3O21P6/c1-14-12-15(20)16(35-14)13-34-42(23,24)37-44(27,28)39-46(31,32)40-45(29,30)38-43(25,26)36-41(21,22)33-11-9-7-5-3-2-4-6-8-10-18-19-17/h14-16,20H,2-13H2,1H3,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)/t14-,15?,16+/m1/s1
InChIKeyRRFQRYILVODJQY-TUOGLVOQSA-N
MW793.32 g/mol
LogP4.67
Rot. Bonds25

About [10-azidodecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,5R)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate

[10-azidodecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,5R)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate (PubChem CID 140846449) has the molecular formula C16H37N3O21P6 and a molecular weight of 793.32 g/mol. Its IUPAC name is [10-azidodecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,5R)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[10-azidodecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,5R)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
PubChem CID140846449
Molecular FormulaC16H37N3O21P6
Molecular Weight793.32 g/mol
Exact Mass793.03
IUPAC Name[10-azidodecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,5R)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
SMILESC[C@@H]1CC(O)[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCCCCCCCCCCN=[N+]=[N-])O1
InChIInChI=1S/C16H37N3O21P6/c1-14-12-15(20)16(35-14)13-34-42(23,24)37-44(27,28)39-46(31,32)40-45(29,30)38-43(25,26)36-41(21,22)33-11-9-7-5-3-2-4-6-8-10-18-19-17/h14-16,20H,2-13H2,1H3,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)/t14-,15?,16+/m1/s1
InChIKeyRRFQRYILVODJQY-TUOGLVOQSA-N
XLogP4.67
TPSA366.63 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.32
LogP ≤ 54.67
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

[11-azidoundecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 155648275
[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 [10-azidodecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,5R)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate?
The IUPAC name of [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) is [10-azidodecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,5R)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate.
What is the SMILES notation for [10-azidodecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,5R)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate?
The canonical SMILES for [10-azidodecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,5R)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate is C[C@@H]1CC(O)[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCCCCCCCCCCN=[N+]=[N-])O1.
What is the InChIKey of [10-azidodecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,5R)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate?
The InChIKey is RRFQRYILVODJQY-TUOGLVOQSA-N. The full InChI is InChI=1S/C16H37N3O21P6/c1-14-12-15(20)16(35-14)13-34-42(23,24)37-44(27,28)39-46(31,32)40-45(29,30)38-43(25,26)36-41(21,22)33-11-9-7-5-3-2-4-6-8-10-18-19-17/h14-16,20H,2-13H2,1H3,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)/t14-,15?,16+/m1/s1.
What are the key properties of [10-azidodecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,5R)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate?
[10-azidodecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,5R)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate has a molecular weight of 793.32 g/mol, XLogP of 4.67, 25 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [10-azidodecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,5R)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 140846449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).