(6aS,8R,9R,9aS)-8-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-3,6,6a,8,9,9a-hexahydrofuro[3,2-f][1,5,2,4]dioxadisilocin-9-ol

C24H43N5O4SSi2 — CID 153295291

IUPAC(6aS,8R,9R,9aS)-8-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-3,6,6a,8,9,9a-hexahydrofuro[3,2-f][1,5,2,4]dioxadisilocin-9-ol
SMILESCSc1nn([C@@H]2O[C@H]3CO[Si](C(C)C)(C(C)C)C[Si](C(C)C)(C(C)C)O[C@H]3[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C24H43N5O4SSi2/c1-13(2)35(14(3)4)12-36(15(5)6,16(7)8)33-20-17(10-31-35)32-24(19(20)30)29-22-18(23(28-29)34-9)21(25)26-11-27-22/h11,13-17,19-20,24,30H,10,12H2,1-9H3,(H2,25,26,27)/t17-,19+,20+,24+/m0/s1
InChIKeyFLUYXQCNRJULHQ-CSNZXNIXSA-N
MW553.88 g/mol
LogP4.87
Rot. Bonds6

About (6aS,8R,9R,9aS)-8-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-3,6,6a,8,9,9a-hexahydrofuro[3,2-f][1,5,2,4]dioxadisilocin-9-ol

(6aS,8R,9R,9aS)-8-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-3,6,6a,8,9,9a-hexahydrofuro[3,2-f][1,5,2,4]dioxadisilocin-9-ol (PubChem CID 153295291) has the molecular formula C24H43N5O4SSi2 and a molecular weight of 553.88 g/mol. Its IUPAC name is (6aS,8R,9R,9aS)-8-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-3,6,6a,8,9,9a-hexahydrofuro[3,2-f][1,5,2,4]dioxadisilocin-9-ol.

Molecular Properties

Compound Name(6aS,8R,9R,9aS)-8-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-3,6,6a,8,9,9a-hexahydrofuro[3,2-f][1,5,2,4]dioxadisilocin-9-ol
PubChem CID153295291
Molecular FormulaC24H43N5O4SSi2
Molecular Weight553.88 g/mol
Exact Mass553.26
IUPAC Name(6aS,8R,9R,9aS)-8-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-3,6,6a,8,9,9a-hexahydrofuro[3,2-f][1,5,2,4]dioxadisilocin-9-ol
SMILESCSc1nn([C@@H]2O[C@H]3CO[Si](C(C)C)(C(C)C)C[Si](C(C)C)(C(C)C)O[C@H]3[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C24H43N5O4SSi2/c1-13(2)35(14(3)4)12-36(15(5)6,16(7)8)33-20-17(10-31-35)32-24(19(20)30)29-22-18(23(28-29)34-9)21(25)26-11-27-22/h11,13-17,19-20,24,30H,10,12H2,1-9H3,(H2,25,26,27)/t17-,19+,20+,24+/m0/s1
InChIKeyFLUYXQCNRJULHQ-CSNZXNIXSA-N
XLogP4.87
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.88
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (6aS,8R,9R,9aS)-8-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-3,6,6a,8,9,9a-hexahydrofuro[3,2-f][1,5,2,4]dioxadisilocin-9-ol with MolForge

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

Launch Full Analysis

Related Compounds

(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
(6aS,8S,9R)-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;(2S,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 157475748
(4R)-3-(6-aminopurin-9-yl)-2,6-dioxabicyclo[3.2.0]heptan-4-ol
CID 135258372
(6aR,8R,9S,9aR)-8-(6-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 15051907
(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
1-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 131107177
6-(6-aminopurin-9-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
CID 142072673
9-[(6aR,8R,9aS)-9-methylselanyl-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]purin-6-amine
CID 162465120
[(2R,3R,4S,5R)-5-(4-amino-3-butan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate
CID 134500601
2-[[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-yl]oxy]ethanol
CID 22592794
1-[(2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 153295241

Frequently Asked Questions

What is the IUPAC name of (6aS,8R,9R,9aS)-8-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-3,6,6a,8,9,9a-hexahydrofuro[3,2-f][1,5,2,4]dioxadisilocin-9-ol?
The IUPAC name of (6aS,8R,9R,9aS)-8-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-3,6,6a,8,9,9a-hexahydrofuro[3,2-f][1,5,2,4]dioxadisilocin-9-ol (CID 153295291) is (6aS,8R,9R,9aS)-8-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-3,6,6a,8,9,9a-hexahydrofuro[3,2-f][1,5,2,4]dioxadisilocin-9-ol.
What is the SMILES notation for (6aS,8R,9R,9aS)-8-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-3,6,6a,8,9,9a-hexahydrofuro[3,2-f][1,5,2,4]dioxadisilocin-9-ol?
The canonical SMILES for (6aS,8R,9R,9aS)-8-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-3,6,6a,8,9,9a-hexahydrofuro[3,2-f][1,5,2,4]dioxadisilocin-9-ol is CSc1nn([C@@H]2O[C@H]3CO[Si](C(C)C)(C(C)C)C[Si](C(C)C)(C(C)C)O[C@H]3[C@H]2O)c2ncnc(N)c12.
What is the InChIKey of (6aS,8R,9R,9aS)-8-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-3,6,6a,8,9,9a-hexahydrofuro[3,2-f][1,5,2,4]dioxadisilocin-9-ol?
The InChIKey is FLUYXQCNRJULHQ-CSNZXNIXSA-N. The full InChI is InChI=1S/C24H43N5O4SSi2/c1-13(2)35(14(3)4)12-36(15(5)6,16(7)8)33-20-17(10-31-35)32-24(19(20)30)29-22-18(23(28-29)34-9)21(25)26-11-27-22/h11,13-17,19-20,24,30H,10,12H2,1-9H3,(H2,25,26,27)/t17-,19+,20+,24+/m0/s1.
What are the key properties of (6aS,8R,9R,9aS)-8-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-3,6,6a,8,9,9a-hexahydrofuro[3,2-f][1,5,2,4]dioxadisilocin-9-ol?
(6aS,8R,9R,9aS)-8-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-3,6,6a,8,9,9a-hexahydrofuro[3,2-f][1,5,2,4]dioxadisilocin-9-ol has a molecular weight of 553.88 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,8R,9R,9aS)-8-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-3,6,6a,8,9,9a-hexahydrofuro[3,2-f][1,5,2,4]dioxadisilocin-9-ol is sourced from PubChem (CID 153295291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).