tris[[(2R,3S,4R,5R)-5-[6-[(E)-2-(3-chlorophenyl)ethenyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl] phosphate

C54H48Cl3N12O13P — CID 118599734

IUPACtris[[(2R,3S,4R,5R)-5-[6-[(E)-2-(3-chlorophenyl)ethenyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
SMILESO=P(OC[C@H]1O[C@@H](n2cnc3c(/C=C/c4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O)(OC[C@H]1O[C@@H](n2cnc3c(/C=C/c4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O)OC[C@H]1O[C@@H](n2cnc3c(/C=C/c4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C54H48Cl3N12O13P/c55-31-7-1-4-28(16-31)10-13-34-40-49(61-22-58-34)67(25-64-40)52-46(73)43(70)37(80-52)19-77-83(76,78-20-38-44(71)47(74)53(81-38)68-26-65-41-35(59-23-62-50(41)68)14-11-29-5-2-8-32(56)17-29)79-21-39-45(72)48(75)54(82-39)69-27-66-42-36(60-24-63-51(42)69)15-12-30-6-3-9-33(57)18-30/h1-18,22-27,37-39,43-48,52-54,70-75H,19-21H2/b13-10+,14-11+,15-12+/t37-,38-,39-,43-,44-,45-,46-,47-,48-,52-,53-,54-/m1/s1
InChIKeyNVHKIERNCVKVRD-XBPGVYNESA-N
MW1210.38 g/mol
LogP5.99
Rot. Bonds18

About tris[[(2R,3S,4R,5R)-5-[6-[(E)-2-(3-chlorophenyl)ethenyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl] phosphate

tris[[(2R,3S,4R,5R)-5-[6-[(E)-2-(3-chlorophenyl)ethenyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl] phosphate (PubChem CID 118599734) has the molecular formula C54H48Cl3N12O13P and a molecular weight of 1210.38 g/mol. Its IUPAC name is tris[[(2R,3S,4R,5R)-5-[6-[(E)-2-(3-chlorophenyl)ethenyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl] phosphate.

Molecular Properties

Compound Nametris[[(2R,3S,4R,5R)-5-[6-[(E)-2-(3-chlorophenyl)ethenyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
PubChem CID118599734
Molecular FormulaC54H48Cl3N12O13P
Molecular Weight1210.38 g/mol
Exact Mass1208.23
IUPAC Nametris[[(2R,3S,4R,5R)-5-[6-[(E)-2-(3-chlorophenyl)ethenyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
SMILESO=P(OC[C@H]1O[C@@H](n2cnc3c(/C=C/c4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O)(OC[C@H]1O[C@@H](n2cnc3c(/C=C/c4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O)OC[C@H]1O[C@@H](n2cnc3c(/C=C/c4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C54H48Cl3N12O13P/c55-31-7-1-4-28(16-31)10-13-34-40-49(61-22-58-34)67(25-64-40)52-46(73)43(70)37(80-52)19-77-83(76,78-20-38-44(71)47(74)53(81-38)68-26-65-41-35(59-23-62-50(41)68)14-11-29-5-2-8-32(56)17-29)79-21-39-45(72)48(75)54(82-39)69-27-66-42-36(60-24-63-51(42)69)15-12-30-6-3-9-33(57)18-30/h1-18,22-27,37-39,43-48,52-54,70-75H,19-21H2/b13-10+,14-11+,15-12+/t37-,38-,39-,43-,44-,45-,46-,47-,48-,52-,53-,54-/m1/s1
InChIKeyNVHKIERNCVKVRD-XBPGVYNESA-N
XLogP5.99
TPSA324.63 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001210.38
LogP ≤ 55.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

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)-5-[6-[(E)-2-(3-chlorophenyl)ethenyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl] phosphate?
The IUPAC name of tris[[(2R,3S,4R,5R)-5-[6-[(E)-2-(3-chlorophenyl)ethenyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl] phosphate (CID 118599734) is tris[[(2R,3S,4R,5R)-5-[6-[(E)-2-(3-chlorophenyl)ethenyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl] phosphate.
What is the SMILES notation for tris[[(2R,3S,4R,5R)-5-[6-[(E)-2-(3-chlorophenyl)ethenyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl] phosphate?
The canonical SMILES for tris[[(2R,3S,4R,5R)-5-[6-[(E)-2-(3-chlorophenyl)ethenyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl] phosphate is O=P(OC[C@H]1O[C@@H](n2cnc3c(/C=C/c4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O)(OC[C@H]1O[C@@H](n2cnc3c(/C=C/c4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O)OC[C@H]1O[C@@H](n2cnc3c(/C=C/c4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of tris[[(2R,3S,4R,5R)-5-[6-[(E)-2-(3-chlorophenyl)ethenyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl] phosphate?
The InChIKey is NVHKIERNCVKVRD-XBPGVYNESA-N. The full InChI is InChI=1S/C54H48Cl3N12O13P/c55-31-7-1-4-28(16-31)10-13-34-40-49(61-22-58-34)67(25-64-40)52-46(73)43(70)37(80-52)19-77-83(76,78-20-38-44(71)47(74)53(81-38)68-26-65-41-35(59-23-62-50(41)68)14-11-29-5-2-8-32(56)17-29)79-21-39-45(72)48(75)54(82-39)69-27-66-42-36(60-24-63-51(42)69)15-12-30-6-3-9-33(57)18-30/h1-18,22-27,37-39,43-48,52-54,70-75H,19-21H2/b13-10+,14-11+,15-12+/t37-,38-,39-,43-,44-,45-,46-,47-,48-,52-,53-,54-/m1/s1.
What are the key properties of tris[[(2R,3S,4R,5R)-5-[6-[(E)-2-(3-chlorophenyl)ethenyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl] phosphate?
tris[[(2R,3S,4R,5R)-5-[6-[(E)-2-(3-chlorophenyl)ethenyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl] phosphate has a molecular weight of 1210.38 g/mol, XLogP of 5.99, 18 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tris[[(2R,3S,4R,5R)-5-[6-[(E)-2-(3-chlorophenyl)ethenyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl] phosphate is sourced from PubChem (CID 118599734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).