1-[(6aR,8R,9R,9aR)-9-[2-(methylamino)ethoxy]-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]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione

C33H55N3O8Si2 — CID 59119814

IUPAC1-[(6aR,8R,9R,9aR)-9-[2-(methylamino)ethoxy]-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]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
SMILESCNCCO[C@@H]1[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O[C@H]1n1cc(C)c(=O)n(COCc2ccccc2)c1=O
InChIInChI=1S/C33H55N3O8Si2/c1-22(2)45(23(3)4)41-20-28-29(43-46(44-45,24(5)6)25(7)8)30(40-17-16-34-10)32(42-28)35-18-26(9)31(37)36(33(35)38)21-39-19-27-14-12-11-13-15-27/h11-15,18,22-25,28-30,32,34H,16-17,19-21H2,1-10H3/t28-,29-,30-,32-/m1/s1
InChIKeyARMOAAIVZMZYGB-PBAMLIMUSA-N
MW677.99 g/mol
LogP4.95
Rot. Bonds13

About 1-[(6aR,8R,9R,9aR)-9-[2-(methylamino)ethoxy]-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]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione

1-[(6aR,8R,9R,9aR)-9-[2-(methylamino)ethoxy]-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]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione (PubChem CID 59119814) has the molecular formula C33H55N3O8Si2 and a molecular weight of 677.99 g/mol. Its IUPAC name is 1-[(6aR,8R,9R,9aR)-9-[2-(methylamino)ethoxy]-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]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(6aR,8R,9R,9aR)-9-[2-(methylamino)ethoxy]-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]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
PubChem CID59119814
Molecular FormulaC33H55N3O8Si2
Molecular Weight677.99 g/mol
Exact Mass677.35
IUPAC Name1-[(6aR,8R,9R,9aR)-9-[2-(methylamino)ethoxy]-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]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
SMILESCNCCO[C@@H]1[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O[C@H]1n1cc(C)c(=O)n(COCc2ccccc2)c1=O
InChIInChI=1S/C33H55N3O8Si2/c1-22(2)45(23(3)4)41-20-28-29(43-46(44-45,24(5)6)25(7)8)30(40-17-16-34-10)32(42-28)35-18-26(9)31(37)36(33(35)38)21-39-19-27-14-12-11-13-15-27/h11-15,18,22-25,28-30,32,34H,16-17,19-21H2,1-10H3/t28-,29-,30-,32-/m1/s1
InChIKeyARMOAAIVZMZYGB-PBAMLIMUSA-N
XLogP4.95
TPSA111.41 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.99
LogP ≤ 54.95
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'}

Analyze 1-[(6aR,8R,9R,9aR)-9-[2-(methylamino)ethoxy]-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]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione with MolForge

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Related Compounds

N-[2-[(2R,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide
CID 59119800
1-[(2R,4aR,7R,8S,8aS)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 58062025
1-[(6aS,8R,9R,9aS)-9-phenoxycarbothioyloxy-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]-5-methylpyrimidine-2,4-dione
CID 23257391
1-[(4S)-5-hydroxy-4-methyloxolan-2-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59973990
1-[(6aR,8R,9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-propoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-(4-methylbenzoyl)pyrimidine-2,4-dione
CID 70033908
1-[(6aR,8R,9R,9aS)-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]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 14887266
1-[(6aS,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]-5-methylpyrimidine-2,4-dione
CID 168748488
1-[(6aR,8R,9aS)-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]-4-amino-5-(phenylmethoxymethyl)pyrimidin-2-one
CID 15476932
N-[9-[(6aR,8R,9aS)-9-[2-(2-aminoethoxy)ethoxymethoxy]-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-yl]benzamide
CID 169041988
N-[2-[(2R,3R,4R,5R)-5-[[[2-[(2R,3R,5R)-2-ethyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]acetyl]amino]methyl]-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide
CID 59119815
3-[[(6aR,8R,9S,9aS)-8-(2,4-dioxopyrimidin-1-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]oxymethoxymethoxy]propanenitrile
CID 90261699
2-[2-[2-[3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]oxyethoxy]ethyl]isoindole-1,3-dione
CID 20707005

Frequently Asked Questions

What is the IUPAC name of 1-[(6aR,8R,9R,9aR)-9-[2-(methylamino)ethoxy]-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]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(6aR,8R,9R,9aR)-9-[2-(methylamino)ethoxy]-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]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione (CID 59119814) is 1-[(6aR,8R,9R,9aR)-9-[2-(methylamino)ethoxy]-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]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(6aR,8R,9R,9aR)-9-[2-(methylamino)ethoxy]-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]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(6aR,8R,9R,9aR)-9-[2-(methylamino)ethoxy]-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]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione is CNCCO[C@@H]1[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O[C@H]1n1cc(C)c(=O)n(COCc2ccccc2)c1=O.
What is the InChIKey of 1-[(6aR,8R,9R,9aR)-9-[2-(methylamino)ethoxy]-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]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione?
The InChIKey is ARMOAAIVZMZYGB-PBAMLIMUSA-N. The full InChI is InChI=1S/C33H55N3O8Si2/c1-22(2)45(23(3)4)41-20-28-29(43-46(44-45,24(5)6)25(7)8)30(40-17-16-34-10)32(42-28)35-18-26(9)31(37)36(33(35)38)21-39-19-27-14-12-11-13-15-27/h11-15,18,22-25,28-30,32,34H,16-17,19-21H2,1-10H3/t28-,29-,30-,32-/m1/s1.
What are the key properties of 1-[(6aR,8R,9R,9aR)-9-[2-(methylamino)ethoxy]-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]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione?
1-[(6aR,8R,9R,9aR)-9-[2-(methylamino)ethoxy]-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]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione has a molecular weight of 677.99 g/mol, XLogP of 4.95, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6aR,8R,9R,9aR)-9-[2-(methylamino)ethoxy]-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]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 59119814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).