tris[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-morpholin-4-ylphenyl)purin-9-yl]oxolan-2-yl]methyl] phosphate

C60H66N15O16P — CID 118599725

IUPACtris[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-morpholin-4-ylphenyl)purin-9-yl]oxolan-2-yl]methyl] phosphate
SMILESO=P(OC[C@H]1O[C@@H](n2cnc3c(-c4cccc(N5CCOCC5)c4)ncnc32)[C@H](O)[C@@H]1O)(OC[C@H]1O[C@@H](n2cnc3c(-c4cccc(N5CCOCC5)c4)ncnc32)[C@H](O)[C@@H]1O)OC[C@H]1O[C@@H](n2cnc3c(-c4cccc(N5CCOCC5)c4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C60H66N15O16P/c76-49-40(89-58(52(49)79)73-31-67-46-43(61-28-64-55(46)73)34-4-1-7-37(22-34)70-10-16-83-17-11-70)25-86-92(82,87-26-41-50(77)53(80)59(90-41)74-32-68-47-44(62-29-65-56(47)74)35-5-2-8-38(23-35)71-12-18-84-19-13-71)88-27-42-51(78)54(81)60(91-42)75-33-69-48-45(63-30-66-57(48)75)36-6-3-9-39(24-36)72-14-20-85-21-15-72/h1-9,22-24,28-33,40-42,49-54,58-60,76-81H,10-21,25-27H2/t40-,41-,42-,49-,50-,51-,52-,53-,54-,58-,59-,60-/m1/s1
InChIKeyWCYXXGKCDAQJPR-JHFFMPMESA-N
MW1284.25 g/mol
LogP2.03
Rot. Bonds18

About tris[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-morpholin-4-ylphenyl)purin-9-yl]oxolan-2-yl]methyl] phosphate

tris[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-morpholin-4-ylphenyl)purin-9-yl]oxolan-2-yl]methyl] phosphate (PubChem CID 118599725) has the molecular formula C60H66N15O16P and a molecular weight of 1284.25 g/mol. Its IUPAC name is tris[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-morpholin-4-ylphenyl)purin-9-yl]oxolan-2-yl]methyl] phosphate.

Molecular Properties

Compound Nametris[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-morpholin-4-ylphenyl)purin-9-yl]oxolan-2-yl]methyl] phosphate
PubChem CID118599725
Molecular FormulaC60H66N15O16P
Molecular Weight1284.25 g/mol
Exact Mass1283.45
IUPAC Nametris[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-morpholin-4-ylphenyl)purin-9-yl]oxolan-2-yl]methyl] phosphate
SMILESO=P(OC[C@H]1O[C@@H](n2cnc3c(-c4cccc(N5CCOCC5)c4)ncnc32)[C@H](O)[C@@H]1O)(OC[C@H]1O[C@@H](n2cnc3c(-c4cccc(N5CCOCC5)c4)ncnc32)[C@H](O)[C@@H]1O)OC[C@H]1O[C@@H](n2cnc3c(-c4cccc(N5CCOCC5)c4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C60H66N15O16P/c76-49-40(89-58(52(49)79)73-31-67-46-43(61-28-64-55(46)73)34-4-1-7-37(22-34)70-10-16-83-17-11-70)25-86-92(82,87-26-41-50(77)53(80)59(90-41)74-32-68-47-44(62-29-65-56(47)74)35-5-2-8-38(23-35)71-12-18-84-19-13-71)88-27-42-51(78)54(81)60(91-42)75-33-69-48-45(63-30-66-57(48)75)36-6-3-9-39(24-36)72-14-20-85-21-15-72/h1-9,22-24,28-33,40-42,49-54,58-60,76-81H,10-21,25-27H2/t40-,41-,42-,49-,50-,51-,52-,53-,54-,58-,59-,60-/m1/s1
InChIKeyWCYXXGKCDAQJPR-JHFFMPMESA-N
XLogP2.03
TPSA362.04 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds18
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001284.25
LogP ≤ 52.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-morpholin-4-ylphenyl)purin-9-yl]oxolan-2-yl]methyl] phosphate?
The IUPAC name of tris[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-morpholin-4-ylphenyl)purin-9-yl]oxolan-2-yl]methyl] phosphate (CID 118599725) is tris[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-morpholin-4-ylphenyl)purin-9-yl]oxolan-2-yl]methyl] phosphate.
What is the SMILES notation for tris[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-morpholin-4-ylphenyl)purin-9-yl]oxolan-2-yl]methyl] phosphate?
The canonical SMILES for tris[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-morpholin-4-ylphenyl)purin-9-yl]oxolan-2-yl]methyl] phosphate is O=P(OC[C@H]1O[C@@H](n2cnc3c(-c4cccc(N5CCOCC5)c4)ncnc32)[C@H](O)[C@@H]1O)(OC[C@H]1O[C@@H](n2cnc3c(-c4cccc(N5CCOCC5)c4)ncnc32)[C@H](O)[C@@H]1O)OC[C@H]1O[C@@H](n2cnc3c(-c4cccc(N5CCOCC5)c4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of tris[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-morpholin-4-ylphenyl)purin-9-yl]oxolan-2-yl]methyl] phosphate?
The InChIKey is WCYXXGKCDAQJPR-JHFFMPMESA-N. The full InChI is InChI=1S/C60H66N15O16P/c76-49-40(89-58(52(49)79)73-31-67-46-43(61-28-64-55(46)73)34-4-1-7-37(22-34)70-10-16-83-17-11-70)25-86-92(82,87-26-41-50(77)53(80)59(90-41)74-32-68-47-44(62-29-65-56(47)74)35-5-2-8-38(23-35)71-12-18-84-19-13-71)88-27-42-51(78)54(81)60(91-42)75-33-69-48-45(63-30-66-57(48)75)36-6-3-9-39(24-36)72-14-20-85-21-15-72/h1-9,22-24,28-33,40-42,49-54,58-60,76-81H,10-21,25-27H2/t40-,41-,42-,49-,50-,51-,52-,53-,54-,58-,59-,60-/m1/s1.
What are the key properties of tris[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-morpholin-4-ylphenyl)purin-9-yl]oxolan-2-yl]methyl] phosphate?
tris[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-morpholin-4-ylphenyl)purin-9-yl]oxolan-2-yl]methyl] phosphate has a molecular weight of 1284.25 g/mol, XLogP of 2.03, 18 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tris[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-morpholin-4-ylphenyl)purin-9-yl]oxolan-2-yl]methyl] phosphate is sourced from PubChem (CID 118599725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).