N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-9-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]acetamide

C29H45F6N5O7Si2 — CID 88914086

IUPACN-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-9-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]acetamide
SMILESCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]2C1OCOCC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C29H45F6N5O7Si2/c1-15(2)48(16(3)4)44-10-20-23(46-49(47-48,17(5)6)18(7)8)24(43-14-42-11-21(28(30,31)32)29(33,34)35)27(45-20)40-13-38-22-25(39-19(9)41)36-12-37-26(22)40/h12-13,15-18,20-21,23-24,27H,10-11,14H2,1-9H3,(H,36,37,39,41)/t20-,23+,24?,27-/m1/s1
InChIKeyOLFMQXCZEWFCEC-LLGMTXTDSA-N
MW745.87 g/mol
LogP6.74
Rot. Bonds11

About N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-9-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]acetamide

N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-9-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]acetamide (PubChem CID 88914086) has the molecular formula C29H45F6N5O7Si2 and a molecular weight of 745.87 g/mol. Its IUPAC name is N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-9-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]acetamide.

Molecular Properties

Compound NameN-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-9-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]acetamide
PubChem CID88914086
Molecular FormulaC29H45F6N5O7Si2
Molecular Weight745.87 g/mol
Exact Mass745.28
IUPAC NameN-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-9-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]acetamide
SMILESCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]2C1OCOCC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C29H45F6N5O7Si2/c1-15(2)48(16(3)4)44-10-20-23(46-49(47-48,17(5)6)18(7)8)24(43-14-42-11-21(28(30,31)32)29(33,34)35)27(45-20)40-13-38-22-25(39-19(9)41)36-12-37-26(22)40/h12-13,15-18,20-21,23-24,27H,10-11,14H2,1-9H3,(H,36,37,39,41)/t20-,23+,24?,27-/m1/s1
InChIKeyOLFMQXCZEWFCEC-LLGMTXTDSA-N
XLogP6.74
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.87
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-9-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]acetamide?
The IUPAC name of N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-9-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]acetamide (CID 88914086) is N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-9-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]acetamide.
What is the SMILES notation for N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-9-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]acetamide?
The canonical SMILES for N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-9-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]acetamide is CC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]2C1OCOCC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-9-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]acetamide?
The InChIKey is OLFMQXCZEWFCEC-LLGMTXTDSA-N. The full InChI is InChI=1S/C29H45F6N5O7Si2/c1-15(2)48(16(3)4)44-10-20-23(46-49(47-48,17(5)6)18(7)8)24(43-14-42-11-21(28(30,31)32)29(33,34)35)27(45-20)40-13-38-22-25(39-19(9)41)36-12-37-26(22)40/h12-13,15-18,20-21,23-24,27H,10-11,14H2,1-9H3,(H,36,37,39,41)/t20-,23+,24?,27-/m1/s1.
What are the key properties of N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-9-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]acetamide?
N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-9-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]acetamide has a molecular weight of 745.87 g/mol, XLogP of 6.74, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-9-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]acetamide is sourced from PubChem (CID 88914086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).