tris[[(3aR,4R,6R,6aR)-4-[8-cyano-6-(dimethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate

C48H57N18O13P — CID 118205155

IUPACtris[[(3aR,4R,6R,6aR)-4-[8-cyano-6-(dimethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate
SMILESCN(C)c1ncnc2c1nc(C#N)n2[C@@H]1O[C@H](COP(=O)(OC[C@H]2O[C@@H](n3c(C#N)nc4c(N(C)C)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)OC[C@H]2O[C@@H](n3c(C#N)nc4c(N(C)C)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C48H57N18O13P/c1-46(2)74-31-22(71-43(34(31)77-46)64-25(13-49)58-28-37(61(7)8)52-19-55-40(28)64)16-68-80(67,69-17-23-32-35(78-47(3,4)75-32)44(72-23)65-26(14-50)59-29-38(62(9)10)53-20-56-41(29)65)70-18-24-33-36(79-48(5,6)76-33)45(73-24)66-27(15-51)60-30-39(63(11)12)54-21-57-42(30)66/h19-24,31-36,43-45H,16-18H2,1-12H3/t22-,23-,24-,31-,32-,33-,34-,35-,36-,43-,44-,45-/m1/s1
InChIKeyUOCCKBXBWWPBJQ-GREHXTIPSA-N
MW1125.07 g/mol
LogP2.73
Rot. Bonds15

About tris[[(3aR,4R,6R,6aR)-4-[8-cyano-6-(dimethylamino)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-[8-cyano-6-(dimethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate (PubChem CID 118205155) has the molecular formula C48H57N18O13P and a molecular weight of 1125.07 g/mol. Its IUPAC name is tris[[(3aR,4R,6R,6aR)-4-[8-cyano-6-(dimethylamino)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-[8-cyano-6-(dimethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate
PubChem CID118205155
Molecular FormulaC48H57N18O13P
Molecular Weight1125.07 g/mol
Exact Mass1124.41
IUPAC Nametris[[(3aR,4R,6R,6aR)-4-[8-cyano-6-(dimethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate
SMILESCN(C)c1ncnc2c1nc(C#N)n2[C@@H]1O[C@H](COP(=O)(OC[C@H]2O[C@@H](n3c(C#N)nc4c(N(C)C)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)OC[C@H]2O[C@@H](n3c(C#N)nc4c(N(C)C)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C48H57N18O13P/c1-46(2)74-31-22(71-43(34(31)77-46)64-25(13-49)58-28-37(61(7)8)52-19-55-40(28)64)16-68-80(67,69-17-23-32-35(78-47(3,4)75-32)44(72-23)65-26(14-50)59-29-38(62(9)10)53-20-56-41(29)65)70-18-24-33-36(79-48(5,6)76-33)45(73-24)66-27(15-51)60-30-39(63(11)12)54-21-57-42(30)66/h19-24,31-36,43-45H,16-18H2,1-12H3/t22-,23-,24-,31-,32-,33-,34-,35-,36-,43-,44-,45-/m1/s1
InChIKeyUOCCKBXBWWPBJQ-GREHXTIPSA-N
XLogP2.73
TPSA339.72 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds15
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001125.07
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze tris[[(3aR,4R,6R,6aR)-4-[8-cyano-6-(dimethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tris[[(3aR,4R,6R,6aR)-4-[8-cyano-6-(dimethylamino)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-[8-cyano-6-(dimethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate (CID 118205155) is tris[[(3aR,4R,6R,6aR)-4-[8-cyano-6-(dimethylamino)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-[8-cyano-6-(dimethylamino)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-[8-cyano-6-(dimethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate is CN(C)c1ncnc2c1nc(C#N)n2[C@@H]1O[C@H](COP(=O)(OC[C@H]2O[C@@H](n3c(C#N)nc4c(N(C)C)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)OC[C@H]2O[C@@H](n3c(C#N)nc4c(N(C)C)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of tris[[(3aR,4R,6R,6aR)-4-[8-cyano-6-(dimethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate?
The InChIKey is UOCCKBXBWWPBJQ-GREHXTIPSA-N. The full InChI is InChI=1S/C48H57N18O13P/c1-46(2)74-31-22(71-43(34(31)77-46)64-25(13-49)58-28-37(61(7)8)52-19-55-40(28)64)16-68-80(67,69-17-23-32-35(78-47(3,4)75-32)44(72-23)65-26(14-50)59-29-38(62(9)10)53-20-56-41(29)65)70-18-24-33-36(79-48(5,6)76-33)45(73-24)66-27(15-51)60-30-39(63(11)12)54-21-57-42(30)66/h19-24,31-36,43-45H,16-18H2,1-12H3/t22-,23-,24-,31-,32-,33-,34-,35-,36-,43-,44-,45-/m1/s1.
What are the key properties of tris[[(3aR,4R,6R,6aR)-4-[8-cyano-6-(dimethylamino)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-[8-cyano-6-(dimethylamino)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 1125.07 g/mol, XLogP of 2.73, 15 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tris[[(3aR,4R,6R,6aR)-4-[8-cyano-6-(dimethylamino)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 118205155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).