tris[[(3aR,4R,6R,6aR)-4-[6-[(E)-2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate

C63H60Cl3N12O13P — CID 118599588

IUPACtris[[(3aR,4R,6R,6aR)-4-[6-[(E)-2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COP(=O)(OC[C@H]1O[C@@H](n3cnc4c(/C=C/c5cccc(Cl)c5)ncnc43)[C@@H]3OC(C)(C)O[C@@H]31)OC[C@H]1O[C@@H](n3cnc4c(/C=C/c5cccc(Cl)c5)ncnc43)[C@@H]3OC(C)(C)O[C@@H]31)O[C@H]2n1cnc2c(/C=C/c3cccc(Cl)c3)ncnc21
InChIInChI=1S/C63H60Cl3N12O13P/c1-61(2)86-49-43(83-58(52(49)89-61)76-31-73-46-40(67-28-70-55(46)76)19-16-34-10-7-13-37(64)22-34)25-80-92(79,81-26-44-50-53(90-62(3,4)87-50)59(84-44)77-32-74-47-41(68-29-71-56(47)77)20-17-35-11-8-14-38(65)23-35)82-27-45-51-54(91-63(5,6)88-51)60(85-45)78-33-75-48-42(69-30-72-57(48)78)21-18-36-12-9-15-39(66)24-36/h7-24,28-33,43-45,49-54,58-60H,25-27H2,1-6H3/b19-16+,20-17+,21-18+/t43-,44-,45-,49-,50-,51-,52-,53-,54-,58-,59-,60-/m1/s1
InChIKeyDBZDQJWIOHMFKS-ZWUKOJDJSA-N
MW1330.58 g/mol
LogP11.39
Rot. Bonds18

About tris[[(3aR,4R,6R,6aR)-4-[6-[(E)-2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate

tris[[(3aR,4R,6R,6aR)-4-[6-[(E)-2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate (PubChem CID 118599588) has the molecular formula C63H60Cl3N12O13P and a molecular weight of 1330.58 g/mol. Its IUPAC name is tris[[(3aR,4R,6R,6aR)-4-[6-[(E)-2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate.

Molecular Properties

Compound Nametris[[(3aR,4R,6R,6aR)-4-[6-[(E)-2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate
PubChem CID118599588
Molecular FormulaC63H60Cl3N12O13P
Molecular Weight1330.58 g/mol
Exact Mass1328.32
IUPAC Nametris[[(3aR,4R,6R,6aR)-4-[6-[(E)-2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COP(=O)(OC[C@H]1O[C@@H](n3cnc4c(/C=C/c5cccc(Cl)c5)ncnc43)[C@@H]3OC(C)(C)O[C@@H]31)OC[C@H]1O[C@@H](n3cnc4c(/C=C/c5cccc(Cl)c5)ncnc43)[C@@H]3OC(C)(C)O[C@@H]31)O[C@H]2n1cnc2c(/C=C/c3cccc(Cl)c3)ncnc21
InChIInChI=1S/C63H60Cl3N12O13P/c1-61(2)86-49-43(83-58(52(49)89-61)76-31-73-46-40(67-28-70-55(46)76)19-16-34-10-7-13-37(64)22-34)25-80-92(79,81-26-44-50-53(90-62(3,4)87-50)59(84-44)77-32-74-47-41(68-29-71-56(47)77)20-17-35-11-8-14-38(65)23-35)82-27-45-51-54(91-63(5,6)88-51)60(85-45)78-33-75-48-42(69-30-72-57(48)78)21-18-36-12-9-15-39(66)24-36/h7-24,28-33,43-45,49-54,58-60H,25-27H2,1-6H3/b19-16+,20-17+,21-18+/t43-,44-,45-,49-,50-,51-,52-,53-,54-,58-,59-,60-/m1/s1
InChIKeyDBZDQJWIOHMFKS-ZWUKOJDJSA-N
XLogP11.39
TPSA258.63 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001330.58
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze tris[[(3aR,4R,6R,6aR)-4-[6-[(E)-2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris[[(3aR,4R,6R,6aR)-4-[6-[(E)-2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate?
The IUPAC name of tris[[(3aR,4R,6R,6aR)-4-[6-[(E)-2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate (CID 118599588) is tris[[(3aR,4R,6R,6aR)-4-[6-[(E)-2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate.
What is the SMILES notation for tris[[(3aR,4R,6R,6aR)-4-[6-[(E)-2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate?
The canonical SMILES for tris[[(3aR,4R,6R,6aR)-4-[6-[(E)-2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COP(=O)(OC[C@H]1O[C@@H](n3cnc4c(/C=C/c5cccc(Cl)c5)ncnc43)[C@@H]3OC(C)(C)O[C@@H]31)OC[C@H]1O[C@@H](n3cnc4c(/C=C/c5cccc(Cl)c5)ncnc43)[C@@H]3OC(C)(C)O[C@@H]31)O[C@H]2n1cnc2c(/C=C/c3cccc(Cl)c3)ncnc21.
What is the InChIKey of tris[[(3aR,4R,6R,6aR)-4-[6-[(E)-2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate?
The InChIKey is DBZDQJWIOHMFKS-ZWUKOJDJSA-N. The full InChI is InChI=1S/C63H60Cl3N12O13P/c1-61(2)86-49-43(83-58(52(49)89-61)76-31-73-46-40(67-28-70-55(46)76)19-16-34-10-7-13-37(64)22-34)25-80-92(79,81-26-44-50-53(90-62(3,4)87-50)59(84-44)77-32-74-47-41(68-29-71-56(47)77)20-17-35-11-8-14-38(65)23-35)82-27-45-51-54(91-63(5,6)88-51)60(85-45)78-33-75-48-42(69-30-72-57(48)78)21-18-36-12-9-15-39(66)24-36/h7-24,28-33,43-45,49-54,58-60H,25-27H2,1-6H3/b19-16+,20-17+,21-18+/t43-,44-,45-,49-,50-,51-,52-,53-,54-,58-,59-,60-/m1/s1.
What are the key properties of tris[[(3aR,4R,6R,6aR)-4-[6-[(E)-2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate?
tris[[(3aR,4R,6R,6aR)-4-[6-[(E)-2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate has a molecular weight of 1330.58 g/mol, XLogP of 11.39, 18 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tris[[(3aR,4R,6R,6aR)-4-[6-[(E)-2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate is sourced from PubChem (CID 118599588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).