[(2R,4S,5R)-3,4-dihydroxy-5-[6-[3-[2-[2-[2-[2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]purin-9-yl]oxolan-2-yl]methyl [methyl(phosphonooxy)phosphoryl] hydrogen phosphate

C27H46F3N6O18P3 — CID 89495563

IUPAC[(2R,4S,5R)-3,4-dihydroxy-5-[6-[3-[2-[2-[2-[2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]purin-9-yl]oxolan-2-yl]methyl [methyl(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESCP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCCCOCCOCCOCCOCCOCCCNC(=O)C(F)(F)F)ncnc32)[C@@H](O)C1O
InChIInChI=1S/C27H46F3N6O18P3/c1-55(40,53-56(41,42)43)54-57(44,45)51-16-19-21(37)22(38)25(52-19)36-18-35-20-23(33-17-34-24(20)36)31-4-2-6-46-8-10-48-12-14-50-15-13-49-11-9-47-7-3-5-32-26(39)27(28,29)30/h17-19,21-22,25,37-38H,2-16H2,1H3,(H,32,39)(H,44,45)(H,31,33,34)(H2,41,42,43)/t19-,21?,22+,25-,55?/m1/s1
InChIKeyVNICLWGNEICVFI-ZYIGKIMUSA-N
MW892.60 g/mol
LogP0.46
Rot. Bonds29

About [(2R,4S,5R)-3,4-dihydroxy-5-[6-[3-[2-[2-[2-[2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]purin-9-yl]oxolan-2-yl]methyl [methyl(phosphonooxy)phosphoryl] hydrogen phosphate

[(2R,4S,5R)-3,4-dihydroxy-5-[6-[3-[2-[2-[2-[2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]purin-9-yl]oxolan-2-yl]methyl [methyl(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 89495563) has the molecular formula C27H46F3N6O18P3 and a molecular weight of 892.60 g/mol. Its IUPAC name is [(2R,4S,5R)-3,4-dihydroxy-5-[6-[3-[2-[2-[2-[2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]purin-9-yl]oxolan-2-yl]methyl [methyl(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,4S,5R)-3,4-dihydroxy-5-[6-[3-[2-[2-[2-[2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]purin-9-yl]oxolan-2-yl]methyl [methyl(phosphonooxy)phosphoryl] hydrogen phosphate
PubChem CID89495563
Molecular FormulaC27H46F3N6O18P3
Molecular Weight892.60 g/mol
Exact Mass892.20
IUPAC Name[(2R,4S,5R)-3,4-dihydroxy-5-[6-[3-[2-[2-[2-[2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]purin-9-yl]oxolan-2-yl]methyl [methyl(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESCP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCCCOCCOCCOCCOCCOCCCNC(=O)C(F)(F)F)ncnc32)[C@@H](O)C1O
InChIInChI=1S/C27H46F3N6O18P3/c1-55(40,53-56(41,42)43)54-57(44,45)51-16-19-21(37)22(38)25(52-19)36-18-35-20-23(33-17-34-24(20)36)31-4-2-6-46-8-10-48-12-14-50-15-13-49-11-9-47-7-3-5-32-26(39)27(28,29)30/h17-19,21-22,25,37-38H,2-16H2,1H3,(H,32,39)(H,44,45)(H,31,33,34)(H2,41,42,43)/t19-,21?,22+,25-,55?/m1/s1
InChIKeyVNICLWGNEICVFI-ZYIGKIMUSA-N
XLogP0.46
TPSA320.16 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds29
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.60
LogP ≤ 50.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [(2R,4S,5R)-3,4-dihydroxy-5-[6-[3-[2-[2-[2-[2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]purin-9-yl]oxolan-2-yl]methyl [methyl(phosphonooxy)phosphoryl] hydrogen phosphate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-[6-(8-acetamidooctylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 90680272
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[6-[(2-iodoacetyl)amino]hexylamino]purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 90680269
[[(2R,3R,5R)-3,4-dihydroxy-5-[6-[6-(methylamino)hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 154589639
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[6-[7-[(2-iodoacetyl)amino]heptanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118718977
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 23279502
[[(2R,3S,4R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46875286
[(2R,3S,4R,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 11258605
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 23724748
[3,4-dihydroxy-5-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 157010284
sodium;[(2R,3S,4R,5R)-5-[6-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 175677371
[(2R,3S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171107856
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-3-enylamino)purin-9-yl]oxolan-2-yl]methyl phosphate
CID 154704572

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-3,4-dihydroxy-5-[6-[3-[2-[2-[2-[2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]purin-9-yl]oxolan-2-yl]methyl [methyl(phosphonooxy)phosphoryl] hydrogen phosphate?
The IUPAC name of [(2R,4S,5R)-3,4-dihydroxy-5-[6-[3-[2-[2-[2-[2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]purin-9-yl]oxolan-2-yl]methyl [methyl(phosphonooxy)phosphoryl] hydrogen phosphate (CID 89495563) is [(2R,4S,5R)-3,4-dihydroxy-5-[6-[3-[2-[2-[2-[2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]purin-9-yl]oxolan-2-yl]methyl [methyl(phosphonooxy)phosphoryl] hydrogen phosphate.
What is the SMILES notation for [(2R,4S,5R)-3,4-dihydroxy-5-[6-[3-[2-[2-[2-[2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]purin-9-yl]oxolan-2-yl]methyl [methyl(phosphonooxy)phosphoryl] hydrogen phosphate?
The canonical SMILES for [(2R,4S,5R)-3,4-dihydroxy-5-[6-[3-[2-[2-[2-[2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]purin-9-yl]oxolan-2-yl]methyl [methyl(phosphonooxy)phosphoryl] hydrogen phosphate is CP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCCCOCCOCCOCCOCCOCCCNC(=O)C(F)(F)F)ncnc32)[C@@H](O)C1O.
What is the InChIKey of [(2R,4S,5R)-3,4-dihydroxy-5-[6-[3-[2-[2-[2-[2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]purin-9-yl]oxolan-2-yl]methyl [methyl(phosphonooxy)phosphoryl] hydrogen phosphate?
The InChIKey is VNICLWGNEICVFI-ZYIGKIMUSA-N. The full InChI is InChI=1S/C27H46F3N6O18P3/c1-55(40,53-56(41,42)43)54-57(44,45)51-16-19-21(37)22(38)25(52-19)36-18-35-20-23(33-17-34-24(20)36)31-4-2-6-46-8-10-48-12-14-50-15-13-49-11-9-47-7-3-5-32-26(39)27(28,29)30/h17-19,21-22,25,37-38H,2-16H2,1H3,(H,32,39)(H,44,45)(H,31,33,34)(H2,41,42,43)/t19-,21?,22+,25-,55?/m1/s1.
What are the key properties of [(2R,4S,5R)-3,4-dihydroxy-5-[6-[3-[2-[2-[2-[2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]purin-9-yl]oxolan-2-yl]methyl [methyl(phosphonooxy)phosphoryl] hydrogen phosphate?
[(2R,4S,5R)-3,4-dihydroxy-5-[6-[3-[2-[2-[2-[2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]purin-9-yl]oxolan-2-yl]methyl [methyl(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 892.60 g/mol, XLogP of 0.46, 29 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-3,4-dihydroxy-5-[6-[3-[2-[2-[2-[2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]purin-9-yl]oxolan-2-yl]methyl [methyl(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 89495563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).