[(6aS,8R,9S)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-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-phenoxymethanethione

C29H42N4O6S2Si2 — CID 155643390

IUPAC[(6aS,8R,9S)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-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-phenoxymethanethione
SMILESCC(C)[Si]1(C(C)C)OC[C@@H]2O[C@@H](c3snc4c(N)ncnc34)[C@H](OC(=S)Oc3ccccc3)C2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C29H42N4O6S2Si2/c1-16(2)42(17(3)4)34-14-21-24(38-43(39-42,18(5)6)19(7)8)25(37-29(40)35-20-12-10-9-11-13-20)26(36-21)27-22-23(33-41-27)28(30)32-15-31-22/h9-13,15-19,21,24-26H,14H2,1-8H3,(H2,30,31,32)/t21-,24?,25+,26+/m0/s1
InChIKeyPIFGWCDLFKRZTK-YBJCOXAGSA-N
MW662.98 g/mol
LogP6.81
Rot. Bonds7

About [(6aS,8R,9S)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-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-phenoxymethanethione

[(6aS,8R,9S)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-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-phenoxymethanethione (PubChem CID 155643390) has the molecular formula C29H42N4O6S2Si2 and a molecular weight of 662.98 g/mol. Its IUPAC name is [(6aS,8R,9S)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-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-phenoxymethanethione.

Molecular Properties

Compound Name[(6aS,8R,9S)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-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-phenoxymethanethione
PubChem CID155643390
Molecular FormulaC29H42N4O6S2Si2
Molecular Weight662.98 g/mol
Exact Mass662.21
IUPAC Name[(6aS,8R,9S)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-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-phenoxymethanethione
SMILESCC(C)[Si]1(C(C)C)OC[C@@H]2O[C@@H](c3snc4c(N)ncnc34)[C@H](OC(=S)Oc3ccccc3)C2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C29H42N4O6S2Si2/c1-16(2)42(17(3)4)34-14-21-24(38-43(39-42,18(5)6)19(7)8)25(37-29(40)35-20-12-10-9-11-13-20)26(36-21)27-22-23(33-41-27)28(30)32-15-31-22/h9-13,15-19,21,24-26H,14H2,1-8H3,(H2,30,31,32)/t21-,24?,25+,26+/m0/s1
InChIKeyPIFGWCDLFKRZTK-YBJCOXAGSA-N
XLogP6.81
TPSA120.07 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.98
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(6aS,8R,9S)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-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-phenoxymethanethione with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6aS,8R,9S)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-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-phenoxymethanethione?
The IUPAC name of [(6aS,8R,9S)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-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-phenoxymethanethione (CID 155643390) is [(6aS,8R,9S)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-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-phenoxymethanethione.
What is the SMILES notation for [(6aS,8R,9S)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-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-phenoxymethanethione?
The canonical SMILES for [(6aS,8R,9S)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-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-phenoxymethanethione is CC(C)[Si]1(C(C)C)OC[C@@H]2O[C@@H](c3snc4c(N)ncnc34)[C@H](OC(=S)Oc3ccccc3)C2O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of [(6aS,8R,9S)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-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-phenoxymethanethione?
The InChIKey is PIFGWCDLFKRZTK-YBJCOXAGSA-N. The full InChI is InChI=1S/C29H42N4O6S2Si2/c1-16(2)42(17(3)4)34-14-21-24(38-43(39-42,18(5)6)19(7)8)25(37-29(40)35-20-12-10-9-11-13-20)26(36-21)27-22-23(33-41-27)28(30)32-15-31-22/h9-13,15-19,21,24-26H,14H2,1-8H3,(H2,30,31,32)/t21-,24?,25+,26+/m0/s1.
What are the key properties of [(6aS,8R,9S)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-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-phenoxymethanethione?
[(6aS,8R,9S)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-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-phenoxymethanethione has a molecular weight of 662.98 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS,8R,9S)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-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-phenoxymethanethione is sourced from PubChem (CID 155643390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).