[[(2R,5R)-3-[[[1-(4-azidobutanoylamino)-2-methylpropan-2-yl]disulfanyl]methoxy]-5-cyclodecyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C24H47N4O13P3S2 — CID 174035388

IUPAC[[(2R,5R)-3-[[[1-(4-azidobutanoylamino)-2-methylpropan-2-yl]disulfanyl]methoxy]-5-cyclodecyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC(C)(CNC(=O)CCCN=[N+]=[N-])SSCOC1C[C@H](C2CCCCCCCCC2)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C24H47N4O13P3S2/c1-24(2,17-26-23(29)13-10-14-27-28-25)46-45-18-37-21-15-20(19-11-8-6-4-3-5-7-9-12-19)39-22(21)16-38-43(33,34)41-44(35,36)40-42(30,31)32/h19-22H,3-18H2,1-2H3,(H,26,29)(H,33,34)(H,35,36)(H2,30,31,32)/t20-,21?,22-/m1/s1
InChIKeyKKBJGGKENDBNDF-NHXNGRAPSA-N
MW756.71 g/mol
LogP6.34
Rot. Bonds19

About [[(2R,5R)-3-[[[1-(4-azidobutanoylamino)-2-methylpropan-2-yl]disulfanyl]methoxy]-5-cyclodecyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,5R)-3-[[[1-(4-azidobutanoylamino)-2-methylpropan-2-yl]disulfanyl]methoxy]-5-cyclodecyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 174035388) has the molecular formula C24H47N4O13P3S2 and a molecular weight of 756.71 g/mol. Its IUPAC name is [[(2R,5R)-3-[[[1-(4-azidobutanoylamino)-2-methylpropan-2-yl]disulfanyl]methoxy]-5-cyclodecyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,5R)-3-[[[1-(4-azidobutanoylamino)-2-methylpropan-2-yl]disulfanyl]methoxy]-5-cyclodecyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID174035388
Molecular FormulaC24H47N4O13P3S2
Molecular Weight756.71 g/mol
Exact Mass756.18
IUPAC Name[[(2R,5R)-3-[[[1-(4-azidobutanoylamino)-2-methylpropan-2-yl]disulfanyl]methoxy]-5-cyclodecyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC(C)(CNC(=O)CCCN=[N+]=[N-])SSCOC1C[C@H](C2CCCCCCCCC2)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C24H47N4O13P3S2/c1-24(2,17-26-23(29)13-10-14-27-28-25)46-45-18-37-21-15-20(19-11-8-6-4-3-5-7-9-12-19)39-22(21)16-38-43(33,34)41-44(35,36)40-42(30,31)32/h19-22H,3-18H2,1-2H3,(H,26,29)(H,33,34)(H,35,36)(H2,30,31,32)/t20-,21?,22-/m1/s1
InChIKeyKKBJGGKENDBNDF-NHXNGRAPSA-N
XLogP6.34
TPSA256.14 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.71
LogP ≤ 56.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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': 'disulphide', 'substructure': 'N/A'}

Analyze [[(2R,5R)-3-[[[1-(4-azidobutanoylamino)-2-methylpropan-2-yl]disulfanyl]methoxy]-5-cyclodecyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 147088455
CID 166057526
CID 166057526
[[(2R,5R)-3-[[[1-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174035305
[[(2R,5R)-3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne
CID 161415341
2-(but-2-ynoxymethyldisulfanyl)-N,2-dimethylpropan-1-amine;[[(2R,5S)-3-ethoxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 167618678
[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
[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbutan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 160748613
[[(2R,5R)-3-[[[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbutan-2-yl]disulfanyl]methoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 147825496
[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[[1-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 153455746
CID 174031339
CID 174031339
[[(3R,5R)-3-(azidomethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129190829
CID 158606608
CID 158606608

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-3-[[[1-(4-azidobutanoylamino)-2-methylpropan-2-yl]disulfanyl]methoxy]-5-cyclodecyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,5R)-3-[[[1-(4-azidobutanoylamino)-2-methylpropan-2-yl]disulfanyl]methoxy]-5-cyclodecyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 174035388) is [[(2R,5R)-3-[[[1-(4-azidobutanoylamino)-2-methylpropan-2-yl]disulfanyl]methoxy]-5-cyclodecyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,5R)-3-[[[1-(4-azidobutanoylamino)-2-methylpropan-2-yl]disulfanyl]methoxy]-5-cyclodecyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,5R)-3-[[[1-(4-azidobutanoylamino)-2-methylpropan-2-yl]disulfanyl]methoxy]-5-cyclodecyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC(C)(CNC(=O)CCCN=[N+]=[N-])SSCOC1C[C@H](C2CCCCCCCCC2)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [[(2R,5R)-3-[[[1-(4-azidobutanoylamino)-2-methylpropan-2-yl]disulfanyl]methoxy]-5-cyclodecyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is KKBJGGKENDBNDF-NHXNGRAPSA-N. The full InChI is InChI=1S/C24H47N4O13P3S2/c1-24(2,17-26-23(29)13-10-14-27-28-25)46-45-18-37-21-15-20(19-11-8-6-4-3-5-7-9-12-19)39-22(21)16-38-43(33,34)41-44(35,36)40-42(30,31)32/h19-22H,3-18H2,1-2H3,(H,26,29)(H,33,34)(H,35,36)(H2,30,31,32)/t20-,21?,22-/m1/s1.
What are the key properties of [[(2R,5R)-3-[[[1-(4-azidobutanoylamino)-2-methylpropan-2-yl]disulfanyl]methoxy]-5-cyclodecyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,5R)-3-[[[1-(4-azidobutanoylamino)-2-methylpropan-2-yl]disulfanyl]methoxy]-5-cyclodecyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 756.71 g/mol, XLogP of 6.34, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,5R)-3-[[[1-(4-azidobutanoylamino)-2-methylpropan-2-yl]disulfanyl]methoxy]-5-cyclodecyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 174035388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).