[9-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-aminopurin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate

C33H51N5O7SSi — CID 45258605

IUPAC[9-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-aminopurin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2nc(N)nc3c2ncn3[C@@H]2O[C@@H]3CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]3[C@H]2O)c(C(C)C)c1
InChIInChI=1S/C33H51N5O7SSi/c1-17(2)20-13-21(18(3)4)27(22(14-20)19(5)6)46(40,41)44-29-24-28(36-31(34)37-29)38(16-35-24)30-25(39)26-23(43-30)15-42-47(45-26,32(7,8)9)33(10,11)12/h13-14,16-19,23,25-26,30,39H,15H2,1-12H3,(H2,34,36,37)/t23-,25-,26-,30-/m1/s1
InChIKeyGKRGFAFHBIIZNX-NYBSAPDNSA-N
MW689.95 g/mol
LogP6.26
Rot. Bonds7

About [9-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-aminopurin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate

[9-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-aminopurin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 45258605) has the molecular formula C33H51N5O7SSi and a molecular weight of 689.95 g/mol. Its IUPAC name is [9-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-aminopurin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name[9-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-aminopurin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID45258605
Molecular FormulaC33H51N5O7SSi
Molecular Weight689.95 g/mol
Exact Mass689.33
IUPAC Name[9-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-aminopurin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2nc(N)nc3c2ncn3[C@@H]2O[C@@H]3CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]3[C@H]2O)c(C(C)C)c1
InChIInChI=1S/C33H51N5O7SSi/c1-17(2)20-13-21(18(3)4)27(22(14-20)19(5)6)46(40,41)44-29-24-28(36-31(34)37-29)38(16-35-24)30-25(39)26-23(43-30)15-42-47(45-26,32(7,8)9)33(10,11)12/h13-14,16-19,23,25-26,30,39H,15H2,1-12H3,(H2,34,36,37)/t23-,25-,26-,30-/m1/s1
InChIKeyGKRGFAFHBIIZNX-NYBSAPDNSA-N
XLogP6.26
TPSA160.91 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.95
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [9-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-aminopurin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate with MolForge

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Related Compounds

[9-[(6aR,8R,9S)-9-(2-cyanoethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-(dimethylaminomethylideneamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 91342602
[9-[(6aR,8R,9S)-9-(2-cyanoethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-[(E)-dimethylaminomethylideneamino]purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 89153651
6-(2-amino-6-methoxypurin-9-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 123649206
[9-[(2R,3S,5R)-3-(2-cyanoethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylaminomethylideneamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 91418854
[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropylamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 11147198
9-[(4aS,6R,7R,7aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-amino-1H-purin-6-one
CID 137203032
N-[9-[(4aR,7R,7aR)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-(2-methylpropanoylamino)purin-6-yl]-2-methylpropanamide
CID 91154402
(6aR,8R,9aR)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
CID 2783865
(6aR,8S)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
CID 59891160
[(4aR,7R,7aR)-2,2-ditert-butyl-6-[6-(2-trimethylsilylethoxy)purin-9-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl] acetate
CID 70799502
(6aS,8S,9S,9aS)-8-(6-amino-2-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
CID 10697793
4-[[(2S,4aR,6R,7S,7aS)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoic acid
CID 156564754

Frequently Asked Questions

What is the IUPAC name of [9-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-aminopurin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of [9-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-aminopurin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 45258605) is [9-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-aminopurin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for [9-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-aminopurin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for [9-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-aminopurin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2nc(N)nc3c2ncn3[C@@H]2O[C@@H]3CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]3[C@H]2O)c(C(C)C)c1.
What is the InChIKey of [9-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-aminopurin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is GKRGFAFHBIIZNX-NYBSAPDNSA-N. The full InChI is InChI=1S/C33H51N5O7SSi/c1-17(2)20-13-21(18(3)4)27(22(14-20)19(5)6)46(40,41)44-29-24-28(36-31(34)37-29)38(16-35-24)30-25(39)26-23(43-30)15-42-47(45-26,32(7,8)9)33(10,11)12/h13-14,16-19,23,25-26,30,39H,15H2,1-12H3,(H2,34,36,37)/t23-,25-,26-,30-/m1/s1.
What are the key properties of [9-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-aminopurin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
[9-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-aminopurin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 689.95 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-aminopurin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 45258605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).