[(6aR,8R,9R,9aS)-8-(2-amino-6-oxo-1H-purin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]methyl methanesulfonate

C24H43N5O9SSi2 — CID 136811220

IUPAC[(6aR,8R,9R,9aS)-8-(2-amino-6-oxo-1H-purin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]methyl methanesulfonate
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@](COS(C)(=O)=O)(n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C24H43N5O9SSi2/c1-13(2)40(14(3)4)35-10-17-19(37-41(38-40,15(5)6)16(7)8)20(30)24(36-17,11-34-39(9,32)33)29-12-26-18-21(29)27-23(25)28-22(18)31/h12-17,19-20,30H,10-11H2,1-9H3,(H3,25,27,28,31)/t17-,19-,20-,24-/m1/s1
InChIKeyDASCUYNUYLAFSM-AGFSROSKSA-N
MW633.87 g/mol
LogP2.05
Rot. Bonds8

About [(6aR,8R,9R,9aS)-8-(2-amino-6-oxo-1H-purin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]methyl methanesulfonate

[(6aR,8R,9R,9aS)-8-(2-amino-6-oxo-1H-purin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]methyl methanesulfonate (PubChem CID 136811220) has the molecular formula C24H43N5O9SSi2 and a molecular weight of 633.87 g/mol. Its IUPAC name is [(6aR,8R,9R,9aS)-8-(2-amino-6-oxo-1H-purin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(6aR,8R,9R,9aS)-8-(2-amino-6-oxo-1H-purin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]methyl methanesulfonate
PubChem CID136811220
Molecular FormulaC24H43N5O9SSi2
Molecular Weight633.87 g/mol
Exact Mass633.23
IUPAC Name[(6aR,8R,9R,9aS)-8-(2-amino-6-oxo-1H-purin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]methyl methanesulfonate
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@](COS(C)(=O)=O)(n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C24H43N5O9SSi2/c1-13(2)40(14(3)4)35-10-17-19(37-41(38-40,15(5)6)16(7)8)20(30)24(36-17,11-34-39(9,32)33)29-12-26-18-21(29)27-23(25)28-22(18)31/h12-17,19-20,30H,10-11H2,1-9H3,(H3,25,27,28,31)/t17-,19-,20-,24-/m1/s1
InChIKeyDASCUYNUYLAFSM-AGFSROSKSA-N
XLogP2.05
TPSA190.11 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.87
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(6aR,8R,9R,9aS)-8-(2-amino-6-oxo-1H-purin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]methyl methanesulfonate with MolForge

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Related Compounds

[8-(2-amino-6-oxo-1H-purin-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] 2-methoxyacetate
CID 135503356
1-[(6aR,8R,9R,9aS)-9-hydroxy-8-(hydroxymethyl)-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione
CID 10874982
9-[(6aR,8R,9R,9aR)-9-methoxy-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-(2-methylpropanoyl)-1H-purin-6-one
CID 136880809
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 137229341
9-[(6aR,9R)-9-hydroxy-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-(2-methylpropylamino)-1H-purin-6-one
CID 153277565
7-[(6aR,8R,9S,9aR)-9-hydroxy-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-amino-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 174031410
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-hexadecyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 171421237
[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-aminooxymethyl] dihydrogen phosphate
CID 137146574
2-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylsilyloxolan-2-yl]-1H-purin-6-one
CID 151969304
2-amino-9-[1-(2-hydroxyethyl)cyclopentyl]-1H-purin-6-one
CID 139640968
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
2-amino-9-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]-1H-purin-6-one
CID 136811217

Frequently Asked Questions

What is the IUPAC name of [(6aR,8R,9R,9aS)-8-(2-amino-6-oxo-1H-purin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]methyl methanesulfonate?
The IUPAC name of [(6aR,8R,9R,9aS)-8-(2-amino-6-oxo-1H-purin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]methyl methanesulfonate (CID 136811220) is [(6aR,8R,9R,9aS)-8-(2-amino-6-oxo-1H-purin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]methyl methanesulfonate.
What is the SMILES notation for [(6aR,8R,9R,9aS)-8-(2-amino-6-oxo-1H-purin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]methyl methanesulfonate?
The canonical SMILES for [(6aR,8R,9R,9aS)-8-(2-amino-6-oxo-1H-purin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]methyl methanesulfonate is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@](COS(C)(=O)=O)(n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of [(6aR,8R,9R,9aS)-8-(2-amino-6-oxo-1H-purin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]methyl methanesulfonate?
The InChIKey is DASCUYNUYLAFSM-AGFSROSKSA-N. The full InChI is InChI=1S/C24H43N5O9SSi2/c1-13(2)40(14(3)4)35-10-17-19(37-41(38-40,15(5)6)16(7)8)20(30)24(36-17,11-34-39(9,32)33)29-12-26-18-21(29)27-23(25)28-22(18)31/h12-17,19-20,30H,10-11H2,1-9H3,(H3,25,27,28,31)/t17-,19-,20-,24-/m1/s1.
What are the key properties of [(6aR,8R,9R,9aS)-8-(2-amino-6-oxo-1H-purin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]methyl methanesulfonate?
[(6aR,8R,9R,9aS)-8-(2-amino-6-oxo-1H-purin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]methyl methanesulfonate has a molecular weight of 633.87 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,8R,9R,9aS)-8-(2-amino-6-oxo-1H-purin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]methyl methanesulfonate is sourced from PubChem (CID 136811220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).