[[(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

C16H30N3O21P5 — CID 165098354

IUPAC[[(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
SMILESC#CCCOP(=O)(O)O[C@@H]1C(O)[C@H](C)O[C@@H]1COP(=O)(O)OOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](C)CC1N=[N+]=[N-]
InChIInChI=1S/C16H30N3O21P5/c1-4-5-6-31-41(21,22)36-16-14(35-11(3)15(16)20)9-32-42(23,24)37-38-44(27,28)40-45(29,30)39-43(25,26)33-8-13-12(18-19-17)7-10(2)34-13/h1,10-16,20H,5-9H2,2-3H3,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/t10-,11-,12?,13+,14+,15?,16-/m0/s1
InChIKeyDASDLDPXNNNELN-DVMWMLLZSA-N
MW755.29 g/mol
LogP1.93
Rot. Bonds19

About [[(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

[[(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 (PubChem CID 165098354) has the molecular formula C16H30N3O21P5 and a molecular weight of 755.29 g/mol. Its IUPAC name is [[(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.

Molecular Properties

Compound Name[[(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
PubChem CID165098354
Molecular FormulaC16H30N3O21P5
Molecular Weight755.29 g/mol
Exact Mass755.01
IUPAC Name[[(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
SMILESC#CCCOP(=O)(O)O[C@@H]1C(O)[C@H](C)O[C@@H]1COP(=O)(O)OOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](C)CC1N=[N+]=[N-]
InChIInChI=1S/C16H30N3O21P5/c1-4-5-6-31-41(21,22)36-16-14(35-11(3)15(16)20)9-32-42(23,24)37-38-44(27,28)40-45(29,30)39-43(25,26)33-8-13-12(18-19-17)7-10(2)34-13/h1,10-16,20H,5-9H2,2-3H3,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/t10-,11-,12?,13+,14+,15?,16-/m0/s1
InChIKeyDASDLDPXNNNELN-DVMWMLLZSA-N
XLogP1.93
TPSA347.79 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.29
LogP ≤ 51.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(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 with MolForge

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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
[11-azidoundecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 155648275
[(2R,3R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2R,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methyl hydrogen phosphate
CID 59914417
[[(2R,4S,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 164962940
[(2S,5S)-3-azido-5-methyloxolan-2-yl]methanol
CID 59967386
[(2S,3R,5S)-3-azido-5-methyloxolan-2-yl]methanol
CID 140536388
[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760307
[[[(2R,3S,5S)-4-dimethylphosphoryloxy-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 118562740
[hydroxy-[hydroxy-[[(2R,3R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-methylphosphinic acid
CID 160945376
[(2R,3S,4S,5S)-2-(dihydroxyphosphinothioyloxymethyl)-4,5-dimethyloxolan-3-yl] [(2R,3S,4R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methyl hydrogen phosphate
CID 59408121
[(2R,3S,4S,5S)-4-hydroxy-5-methyl-2-(2-methylpropyl)oxolan-3-yl] 3-hydroxypropyl hydrogen phosphate
CID 59148902
[(2R,5S)-2-[[butoxy(hydroxy)phosphoryl]oxymethyl]-5-methyloxolan-3-yl] butyl hydrogen phosphate
CID 163761070

Frequently Asked Questions

What is the IUPAC name of [[(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?
The IUPAC name of [[(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) is [[(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.
What is the SMILES notation for [[(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?
The canonical SMILES for [[(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 is C#CCCOP(=O)(O)O[C@@H]1C(O)[C@H](C)O[C@@H]1COP(=O)(O)OOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](C)CC1N=[N+]=[N-].
What is the InChIKey of [[(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?
The InChIKey is DASDLDPXNNNELN-DVMWMLLZSA-N. The full InChI is InChI=1S/C16H30N3O21P5/c1-4-5-6-31-41(21,22)36-16-14(35-11(3)15(16)20)9-32-42(23,24)37-38-44(27,28)40-45(29,30)39-43(25,26)33-8-13-12(18-19-17)7-10(2)34-13/h1,10-16,20H,5-9H2,2-3H3,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/t10-,11-,12?,13+,14+,15?,16-/m0/s1.
What are the key properties of [[(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?
[[(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 has a molecular weight of 755.29 g/mol, XLogP of 1.93, 19 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [[(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 is sourced from PubChem (CID 165098354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).