(6aR,8S,9S,9aS)-8-(2-amino-4-ethoxy-7H-pyrrolo[3,2-d]pyrimidin-7-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

C25H44N4O6Si2 — CID 123842550

IUPAC(6aR,8S,9S,9aS)-8-(2-amino-4-ethoxy-7H-pyrrolo[3,2-d]pyrimidin-7-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
SMILESCCOc1nc(N)nc2c1N=CC2[C@@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]2[C@H]1O
InChIInChI=1S/C25H44N4O6Si2/c1-10-31-24-20-19(28-25(26)29-24)17(11-27-20)22-21(30)23-18(33-22)12-32-36(13(2)3,14(4)5)35-37(34-23,15(6)7)16(8)9/h11,13-18,21-23,30H,10,12H2,1-9H3,(H2,26,28,29)/t17?,18-,21+,22+,23-/m1/s1
InChIKeyYHDXSZDQPZRHDE-CTPRLYIUSA-N
MW552.82 g/mol
LogP4.34
Rot. Bonds7

About (6aR,8S,9S,9aS)-8-(2-amino-4-ethoxy-7H-pyrrolo[3,2-d]pyrimidin-7-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

(6aR,8S,9S,9aS)-8-(2-amino-4-ethoxy-7H-pyrrolo[3,2-d]pyrimidin-7-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 (PubChem CID 123842550) has the molecular formula C25H44N4O6Si2 and a molecular weight of 552.82 g/mol. Its IUPAC name is (6aR,8S,9S,9aS)-8-(2-amino-4-ethoxy-7H-pyrrolo[3,2-d]pyrimidin-7-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.

Molecular Properties

Compound Name(6aR,8S,9S,9aS)-8-(2-amino-4-ethoxy-7H-pyrrolo[3,2-d]pyrimidin-7-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
PubChem CID123842550
Molecular FormulaC25H44N4O6Si2
Molecular Weight552.82 g/mol
Exact Mass552.28
IUPAC Name(6aR,8S,9S,9aS)-8-(2-amino-4-ethoxy-7H-pyrrolo[3,2-d]pyrimidin-7-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
SMILESCCOc1nc(N)nc2c1N=CC2[C@@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]2[C@H]1O
InChIInChI=1S/C25H44N4O6Si2/c1-10-31-24-20-19(28-25(26)29-24)17(11-27-20)22-21(30)23-18(33-22)12-32-36(13(2)3,14(4)5)35-37(34-23,15(6)7)16(8)9/h11,13-18,21-23,30H,10,12H2,1-9H3,(H2,26,28,29)/t17?,18-,21+,22+,23-/m1/s1
InChIKeyYHDXSZDQPZRHDE-CTPRLYIUSA-N
XLogP4.34
TPSA130.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.82
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (6aR,8S,9S,9aS)-8-(2-amino-4-ethoxy-7H-pyrrolo[3,2-d]pyrimidin-7-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,8S,9S,9aS)-8-(2-amino-4-ethoxy-7H-pyrrolo[3,2-d]pyrimidin-7-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?
The IUPAC name of (6aR,8S,9S,9aS)-8-(2-amino-4-ethoxy-7H-pyrrolo[3,2-d]pyrimidin-7-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 123842550) is (6aR,8S,9S,9aS)-8-(2-amino-4-ethoxy-7H-pyrrolo[3,2-d]pyrimidin-7-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.
What is the SMILES notation for (6aR,8S,9S,9aS)-8-(2-amino-4-ethoxy-7H-pyrrolo[3,2-d]pyrimidin-7-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?
The canonical SMILES for (6aR,8S,9S,9aS)-8-(2-amino-4-ethoxy-7H-pyrrolo[3,2-d]pyrimidin-7-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 is CCOc1nc(N)nc2c1N=CC2[C@@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]2[C@H]1O.
What is the InChIKey of (6aR,8S,9S,9aS)-8-(2-amino-4-ethoxy-7H-pyrrolo[3,2-d]pyrimidin-7-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?
The InChIKey is YHDXSZDQPZRHDE-CTPRLYIUSA-N. The full InChI is InChI=1S/C25H44N4O6Si2/c1-10-31-24-20-19(28-25(26)29-24)17(11-27-20)22-21(30)23-18(33-22)12-32-36(13(2)3,14(4)5)35-37(34-23,15(6)7)16(8)9/h11,13-18,21-23,30H,10,12H2,1-9H3,(H2,26,28,29)/t17?,18-,21+,22+,23-/m1/s1.
What are the key properties of (6aR,8S,9S,9aS)-8-(2-amino-4-ethoxy-7H-pyrrolo[3,2-d]pyrimidin-7-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?
(6aR,8S,9S,9aS)-8-(2-amino-4-ethoxy-7H-pyrrolo[3,2-d]pyrimidin-7-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 has a molecular weight of 552.82 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,8S,9S,9aS)-8-(2-amino-4-ethoxy-7H-pyrrolo[3,2-d]pyrimidin-7-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 is sourced from PubChem (CID 123842550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).