[[(2S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [2-[4-[4-[but-2-ynoxy(hydroxy)phosphoryl]oxybutyl]triazol-1-yl]ethoxy-oxidophosphoryl] phosphate

C22H31N8O16P4-3 — CID 161324231

IUPAC[[(2S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [2-[4-[4-[but-2-ynoxy(hydroxy)phosphoryl]oxybutyl]triazol-1-yl]ethoxy-oxidophosphoryl] phosphate
SMILESCC#CCOP(=O)(O)OCCCCc1cn(CCOP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)CC2O)nn1
InChIInChI=1S/C22H34N8O16P4/c1-2-3-8-40-47(32,33)41-9-5-4-6-16-12-29(28-27-16)7-10-42-48(34,35)45-50(38,39)46-49(36,37)43-13-18-17(31)11-19(44-18)30-15-26-20-21(23)24-14-25-22(20)30/h12,14-15,17-19,31H,4-11,13H2,1H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H2,23,24,25)/p-3/t17?,18-,19-/m0/s1
InChIKeyVKOBDKUAUGKHIB-MNNMKWMVSA-K
MW787.43 g/mol
LogP-0.70
Rot. Bonds20

About [[(2S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [2-[4-[4-[but-2-ynoxy(hydroxy)phosphoryl]oxybutyl]triazol-1-yl]ethoxy-oxidophosphoryl] phosphate

[[(2S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [2-[4-[4-[but-2-ynoxy(hydroxy)phosphoryl]oxybutyl]triazol-1-yl]ethoxy-oxidophosphoryl] phosphate (PubChem CID 161324231) has the molecular formula C22H31N8O16P4-3 and a molecular weight of 787.43 g/mol. Its IUPAC name is [[(2S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [2-[4-[4-[but-2-ynoxy(hydroxy)phosphoryl]oxybutyl]triazol-1-yl]ethoxy-oxidophosphoryl] phosphate.

Molecular Properties

Compound Name[[(2S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [2-[4-[4-[but-2-ynoxy(hydroxy)phosphoryl]oxybutyl]triazol-1-yl]ethoxy-oxidophosphoryl] phosphate
PubChem CID161324231
Molecular FormulaC22H31N8O16P4-3
Molecular Weight787.43 g/mol
Exact Mass787.08
IUPAC Name[[(2S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [2-[4-[4-[but-2-ynoxy(hydroxy)phosphoryl]oxybutyl]triazol-1-yl]ethoxy-oxidophosphoryl] phosphate
SMILESCC#CCOP(=O)(O)OCCCCc1cn(CCOP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)CC2O)nn1
InChIInChI=1S/C22H34N8O16P4/c1-2-3-8-40-47(32,33)41-9-5-4-6-16-12-29(28-27-16)7-10-42-48(34,35)45-50(38,39)46-49(36,37)43-13-18-17(31)11-19(44-18)30-15-26-20-21(23)24-14-25-22(20)30/h12,14-15,17-19,31H,4-11,13H2,1H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H2,23,24,25)/p-3/t17?,18-,19-/m0/s1
InChIKeyVKOBDKUAUGKHIB-MNNMKWMVSA-K
XLogP-0.70
TPSA342.86 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.43
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [[(2S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [2-[4-[4-[but-2-ynoxy(hydroxy)phosphoryl]oxybutyl]triazol-1-yl]ethoxy-oxidophosphoryl] phosphate with MolForge

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Related Compounds

[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 59400491
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 88971157
[6-aminohexoxy(hydroxy)phosphoryl] [[[[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 123973353
[6-aminohexoxy(hydroxy)phosphoryl] [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 89021782
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57297101
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 12599
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 54550870
2 inverted exclamation marka-Deoxyadenosine-5 inverted exclamation marka-monophosphate Sodium salt
CID 156592426
CID 131880854
CID 131880854
CID 50915195
CID 50915195
disodium;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(dioxidophosphinothioyloxymethyl)oxolan-3-ol
CID 90474395

Frequently Asked Questions

What is the IUPAC name of [[(2S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [2-[4-[4-[but-2-ynoxy(hydroxy)phosphoryl]oxybutyl]triazol-1-yl]ethoxy-oxidophosphoryl] phosphate?
The IUPAC name of [[(2S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [2-[4-[4-[but-2-ynoxy(hydroxy)phosphoryl]oxybutyl]triazol-1-yl]ethoxy-oxidophosphoryl] phosphate (CID 161324231) is [[(2S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [2-[4-[4-[but-2-ynoxy(hydroxy)phosphoryl]oxybutyl]triazol-1-yl]ethoxy-oxidophosphoryl] phosphate.
What is the SMILES notation for [[(2S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [2-[4-[4-[but-2-ynoxy(hydroxy)phosphoryl]oxybutyl]triazol-1-yl]ethoxy-oxidophosphoryl] phosphate?
The canonical SMILES for [[(2S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [2-[4-[4-[but-2-ynoxy(hydroxy)phosphoryl]oxybutyl]triazol-1-yl]ethoxy-oxidophosphoryl] phosphate is CC#CCOP(=O)(O)OCCCCc1cn(CCOP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)CC2O)nn1.
What is the InChIKey of [[(2S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [2-[4-[4-[but-2-ynoxy(hydroxy)phosphoryl]oxybutyl]triazol-1-yl]ethoxy-oxidophosphoryl] phosphate?
The InChIKey is VKOBDKUAUGKHIB-MNNMKWMVSA-K. The full InChI is InChI=1S/C22H34N8O16P4/c1-2-3-8-40-47(32,33)41-9-5-4-6-16-12-29(28-27-16)7-10-42-48(34,35)45-50(38,39)46-49(36,37)43-13-18-17(31)11-19(44-18)30-15-26-20-21(23)24-14-25-22(20)30/h12,14-15,17-19,31H,4-11,13H2,1H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H2,23,24,25)/p-3/t17?,18-,19-/m0/s1.
What are the key properties of [[(2S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [2-[4-[4-[but-2-ynoxy(hydroxy)phosphoryl]oxybutyl]triazol-1-yl]ethoxy-oxidophosphoryl] phosphate?
[[(2S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [2-[4-[4-[but-2-ynoxy(hydroxy)phosphoryl]oxybutyl]triazol-1-yl]ethoxy-oxidophosphoryl] phosphate has a molecular weight of 787.43 g/mol, XLogP of -0.70, 20 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [2-[4-[4-[but-2-ynoxy(hydroxy)phosphoryl]oxybutyl]triazol-1-yl]ethoxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 161324231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).