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

C45H57Br3N15O13P — CID 118205147

IUPACtris[[(3aR,4R,6R,6aR)-4-[8-bromo-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(Br)n2[C@@H]1O[C@H](COP(=O)(OC[C@H]2O[C@@H](n3c(Br)nc4c(N(C)C)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)OC[C@H]2O[C@@H](n3c(Br)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/C45H57Br3N15O13P/c1-43(2)71-25-19(68-37(28(25)74-43)61-34-22(55-40(61)46)31(58(7)8)49-16-52-34)13-65-77(64,66-14-20-26-29(75-44(3,4)72-26)38(69-20)62-35-23(56-41(62)47)32(59(9)10)50-17-53-35)67-15-21-27-30(76-45(5,6)73-27)39(70-21)63-36-24(57-42(63)48)33(60(11)12)51-18-54-36/h16-21,25-30,37-39H,13-15H2,1-12H3/t19-,20-,21-,25-,26-,27-,28-,29-,30-,37-,38-,39-/m1/s1
InChIKeyQNLZEEIOFKPSKM-HNXZEZRNSA-N
MW1286.73 g/mol
LogP5.40
Rot. Bonds15

About tris[[(3aR,4R,6R,6aR)-4-[8-bromo-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-bromo-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 118205147) has the molecular formula C45H57Br3N15O13P and a molecular weight of 1286.73 g/mol. Its IUPAC name is tris[[(3aR,4R,6R,6aR)-4-[8-bromo-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-bromo-6-(dimethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate
PubChem CID118205147
Molecular FormulaC45H57Br3N15O13P
Molecular Weight1286.73 g/mol
Exact Mass1283.15
IUPAC Nametris[[(3aR,4R,6R,6aR)-4-[8-bromo-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(Br)n2[C@@H]1O[C@H](COP(=O)(OC[C@H]2O[C@@H](n3c(Br)nc4c(N(C)C)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)OC[C@H]2O[C@@H](n3c(Br)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/C45H57Br3N15O13P/c1-43(2)71-25-19(68-37(28(25)74-43)61-34-22(55-40(61)46)31(58(7)8)49-16-52-34)13-65-77(64,66-14-20-26-29(75-44(3,4)72-26)38(69-20)62-35-23(56-41(62)47)32(59(9)10)50-17-53-35)67-15-21-27-30(76-45(5,6)73-27)39(70-21)63-36-24(57-42(63)48)33(60(11)12)51-18-54-36/h16-21,25-30,37-39H,13-15H2,1-12H3/t19-,20-,21-,25-,26-,27-,28-,29-,30-,37-,38-,39-/m1/s1
InChIKeyQNLZEEIOFKPSKM-HNXZEZRNSA-N
XLogP5.40
TPSA268.35 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001286.73
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze tris[[(3aR,4R,6R,6aR)-4-[8-bromo-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

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Related Compounds

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
[(3aR,4R,6R,6aS)-4-(6-amino-8-bromopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 92533999
N-[9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-bromopurin-6-yl]benzamide
CID 15509541
[(3aR,4R,6R,6aS)-4-[6-(dimethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 162858832
(2R,3R,4S,5R)-2-[8-bromo-6-(dimethylamino)purin-9-yl]-5-(1-hydroxyethyl)oxolane-3,4-diol
CID 118599607
[[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 171905851
[(4S,6S)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate
CID 58971959
[(3aR,4R,6R,6aR)-4-(6-bromopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 86607305
methyl 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-8-carboxylate
CID 122389250
[2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
CID 137108384
[(3aR,4R,6R,6aR)-4-[6-(3-aminophenyl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl ditert-butyl phosphate
CID 140822403
disodium;[(2R,3S,5R)-5-[6-(dimethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl phosphate
CID 169439521

Frequently Asked Questions

What is the IUPAC name of tris[[(3aR,4R,6R,6aR)-4-[8-bromo-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-bromo-6-(dimethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] phosphate (CID 118205147) is tris[[(3aR,4R,6R,6aR)-4-[8-bromo-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-bromo-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-bromo-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(Br)n2[C@@H]1O[C@H](COP(=O)(OC[C@H]2O[C@@H](n3c(Br)nc4c(N(C)C)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)OC[C@H]2O[C@@H](n3c(Br)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-bromo-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 QNLZEEIOFKPSKM-HNXZEZRNSA-N. The full InChI is InChI=1S/C45H57Br3N15O13P/c1-43(2)71-25-19(68-37(28(25)74-43)61-34-22(55-40(61)46)31(58(7)8)49-16-52-34)13-65-77(64,66-14-20-26-29(75-44(3,4)72-26)38(69-20)62-35-23(56-41(62)47)32(59(9)10)50-17-53-35)67-15-21-27-30(76-45(5,6)73-27)39(70-21)63-36-24(57-42(63)48)33(60(11)12)51-18-54-36/h16-21,25-30,37-39H,13-15H2,1-12H3/t19-,20-,21-,25-,26-,27-,28-,29-,30-,37-,38-,39-/m1/s1.
What are the key properties of tris[[(3aR,4R,6R,6aR)-4-[8-bromo-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-bromo-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 1286.73 g/mol, XLogP of 5.40, 15 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tris[[(3aR,4R,6R,6aR)-4-[8-bromo-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 118205147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).