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

C69H78N15O16P — CID 118599581

IUPACtris[[(3aR,6R,6aR)-2,2-dimethyl-4-[6-(3-morpholin-4-ylphenyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate
SMILESCC1(C)O[C@@H]2[C@@H](COP(=O)(OC[C@H]3OC(n4cnc5c(-c6cccc(N7CCOCC7)c6)ncnc54)[C@@H]4OC(C)(C)O[C@H]34)OC[C@H]3OC(n4cnc5c(-c6cccc(N7CCOCC7)c6)ncnc54)[C@@H]4OC(C)(C)O[C@H]34)OC(n3cnc4c(-c5cccc(N6CCOCC6)c5)ncnc43)[C@@H]2O1
InChIInChI=1S/C69H78N15O16P/c1-67(2)95-55-46(92-64(58(55)98-67)82-37-76-52-49(70-34-73-61(52)82)40-10-7-13-43(28-40)79-16-22-86-23-17-79)31-89-101(85,90-32-47-56-59(99-68(3,4)96-56)65(93-47)83-38-77-53-50(71-35-74-62(53)83)41-11-8-14-44(29-41)80-18-24-87-25-19-80)91-33-48-57-60(100-69(5,6)97-57)66(94-48)84-39-78-54-51(72-36-75-63(54)84)42-12-9-15-45(30-42)81-20-26-88-27-21-81/h7-15,28-30,34-39,46-48,55-60,64-66H,16-27,31-33H2,1-6H3/t46-,47-,48-,55-,56-,57-,58-,59-,60-,64?,65?,66?,101?/m1/s1
InChIKeyLTPHJHOZMKUYOC-VOIDBPPISA-N
MW1404.45 g/mol
LogP7.43
Rot. Bonds18

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

tris[[(3aR,6R,6aR)-2,2-dimethyl-4-[6-(3-morpholin-4-ylphenyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate (PubChem CID 118599581) has the molecular formula C69H78N15O16P and a molecular weight of 1404.45 g/mol. Its IUPAC name is tris[[(3aR,6R,6aR)-2,2-dimethyl-4-[6-(3-morpholin-4-ylphenyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate.

Molecular Properties

Compound Nametris[[(3aR,6R,6aR)-2,2-dimethyl-4-[6-(3-morpholin-4-ylphenyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate
PubChem CID118599581
Molecular FormulaC69H78N15O16P
Molecular Weight1404.45 g/mol
Exact Mass1403.55
IUPAC Nametris[[(3aR,6R,6aR)-2,2-dimethyl-4-[6-(3-morpholin-4-ylphenyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate
SMILESCC1(C)O[C@@H]2[C@@H](COP(=O)(OC[C@H]3OC(n4cnc5c(-c6cccc(N7CCOCC7)c6)ncnc54)[C@@H]4OC(C)(C)O[C@H]34)OC[C@H]3OC(n4cnc5c(-c6cccc(N7CCOCC7)c6)ncnc54)[C@@H]4OC(C)(C)O[C@H]34)OC(n3cnc4c(-c5cccc(N6CCOCC6)c5)ncnc43)[C@@H]2O1
InChIInChI=1S/C69H78N15O16P/c1-67(2)95-55-46(92-64(58(55)98-67)82-37-76-52-49(70-34-73-61(52)82)40-10-7-13-43(28-40)79-16-22-86-23-17-79)31-89-101(85,90-32-47-56-59(99-68(3,4)96-56)65(93-47)83-38-77-53-50(71-35-74-62(53)83)41-11-8-14-44(29-41)80-18-24-87-25-19-80)91-33-48-57-60(100-69(5,6)97-57)66(94-48)84-39-78-54-51(72-36-75-63(54)84)42-12-9-15-45(30-42)81-20-26-88-27-21-81/h7-15,28-30,34-39,46-48,55-60,64-66H,16-27,31-33H2,1-6H3/t46-,47-,48-,55-,56-,57-,58-,59-,60-,64?,65?,66?,101?/m1/s1
InChIKeyLTPHJHOZMKUYOC-VOIDBPPISA-N
XLogP7.43
TPSA296.04 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds18
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001404.45
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze tris[[(3aR,6R,6aR)-2,2-dimethyl-4-[6-(3-morpholin-4-ylphenyl)purin-9-yl]-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,6R,6aR)-2,2-dimethyl-4-[6-(3-morpholin-4-ylphenyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate?
The IUPAC name of tris[[(3aR,6R,6aR)-2,2-dimethyl-4-[6-(3-morpholin-4-ylphenyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate (CID 118599581) is tris[[(3aR,6R,6aR)-2,2-dimethyl-4-[6-(3-morpholin-4-ylphenyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate.
What is the SMILES notation for tris[[(3aR,6R,6aR)-2,2-dimethyl-4-[6-(3-morpholin-4-ylphenyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate?
The canonical SMILES for tris[[(3aR,6R,6aR)-2,2-dimethyl-4-[6-(3-morpholin-4-ylphenyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate is CC1(C)O[C@@H]2[C@@H](COP(=O)(OC[C@H]3OC(n4cnc5c(-c6cccc(N7CCOCC7)c6)ncnc54)[C@@H]4OC(C)(C)O[C@H]34)OC[C@H]3OC(n4cnc5c(-c6cccc(N7CCOCC7)c6)ncnc54)[C@@H]4OC(C)(C)O[C@H]34)OC(n3cnc4c(-c5cccc(N6CCOCC6)c5)ncnc43)[C@@H]2O1.
What is the InChIKey of tris[[(3aR,6R,6aR)-2,2-dimethyl-4-[6-(3-morpholin-4-ylphenyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate?
The InChIKey is LTPHJHOZMKUYOC-VOIDBPPISA-N. The full InChI is InChI=1S/C69H78N15O16P/c1-67(2)95-55-46(92-64(58(55)98-67)82-37-76-52-49(70-34-73-61(52)82)40-10-7-13-43(28-40)79-16-22-86-23-17-79)31-89-101(85,90-32-47-56-59(99-68(3,4)96-56)65(93-47)83-38-77-53-50(71-35-74-62(53)83)41-11-8-14-44(29-41)80-18-24-87-25-19-80)91-33-48-57-60(100-69(5,6)97-57)66(94-48)84-39-78-54-51(72-36-75-63(54)84)42-12-9-15-45(30-42)81-20-26-88-27-21-81/h7-15,28-30,34-39,46-48,55-60,64-66H,16-27,31-33H2,1-6H3/t46-,47-,48-,55-,56-,57-,58-,59-,60-,64?,65?,66?,101?/m1/s1.
What are the key properties of tris[[(3aR,6R,6aR)-2,2-dimethyl-4-[6-(3-morpholin-4-ylphenyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate?
tris[[(3aR,6R,6aR)-2,2-dimethyl-4-[6-(3-morpholin-4-ylphenyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate has a molecular weight of 1404.45 g/mol, XLogP of 7.43, 18 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tris[[(3aR,6R,6aR)-2,2-dimethyl-4-[6-(3-morpholin-4-ylphenyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate is sourced from PubChem (CID 118599581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).