1-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(2R,3S,4R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C37H58N4O13Si3 — CID 158514661

IUPAC1-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(2R,3S,4R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESC#C[C@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](O)(C#C[Si](C)(C)C)[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C26H46N2O7Si3.C11H12N2O6/c1-17(2)37(18(3)4)32-16-21-23(34-38(35-37,19(5)6)20(7)8)26(31,13-15-36(9,10)11)24(33-21)28-14-12-22(29)27-25(28)30;1-2-11(18)8(16)6(5-14)19-9(11)13-4-3-7(15)12-10(13)17/h12,14,17-21,23-24,31H,16H2,1-11H3,(H,27,29,30);1,3-4,6,8-9,14,16,18H,5H2,(H,12,15,17)/t21-,23-,24-,26+;6-,8-,9-,11+/m11/s1
InChIKeyHLMDTXYWQBBYBE-BPVFKPIWSA-N
MW851.14 g/mol
LogP1.15
Rot. Bonds7

About 1-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(2R,3S,4R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(2R,3S,4R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 158514661) has the molecular formula C37H58N4O13Si3 and a molecular weight of 851.14 g/mol. Its IUPAC name is 1-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(2R,3S,4R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(2R,3S,4R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID158514661
Molecular FormulaC37H58N4O13Si3
Molecular Weight851.14 g/mol
Exact Mass850.33
IUPAC Name1-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(2R,3S,4R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESC#C[C@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](O)(C#C[Si](C)(C)C)[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C26H46N2O7Si3.C11H12N2O6/c1-17(2)37(18(3)4)32-16-21-23(34-38(35-37,19(5)6)20(7)8)26(31,13-15-36(9,10)11)24(33-21)28-14-12-22(29)27-25(28)30;1-2-11(18)8(16)6(5-14)19-9(11)13-4-3-7(15)12-10(13)17/h12,14,17-21,23-24,31H,16H2,1-11H3,(H,27,29,30);1,3-4,6,8-9,14,16,18H,5H2,(H,12,15,17)/t21-,23-,24-,26+;6-,8-,9-,11+/m11/s1
InChIKeyHLMDTXYWQBBYBE-BPVFKPIWSA-N
XLogP1.15
TPSA236.79 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.14
LogP ≤ 51.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(2R,3S,4R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(6aR,8R,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-prop-1-ynyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione
CID 123334122
1-[(9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(5R,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;1-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]pyrimidine-2,4-dione
CID 160761215
1-[(6aR,8R,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6a,7,8,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione
CID 140699162
bis(1-[(4aR,6R,7R,7aR)-7-ethynyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione);1-[(2R,3R,4R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 159410088
3-[(6aR,8R,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]propyl methanesulfonate
CID 11273592
1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 122453708
1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione
CID 123930916
1-[(6aR,8R,9R)-9-(hydroxymethyl)-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]pyrimidine-2,4-dione
CID 67978363
(6aR,8R,9aS)-9-chloro-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde;1-[(6aR,8R,9S,9aS)-3'-chloro-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane]-8-yl]pyrimidine-2,4-dione
CID 161411792
magnesium;1-[(6aR,8R,9S)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(6aR,8R)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;prop-1-ene;bromide
CID 161314578
1-[(6aR,8R,9aS)-9-hydroxy-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-ethoxypyrimidin-2-one;4-ethoxy-1-[(2R,4S,5R)-5-ethyl-3-hydroxy-3,4-dimethyloxolan-2-yl]pyrimidin-2-one;4-ethoxy-1-[(2R,4R,5R)-5-ethyl-4-methyl-3-methylideneoxolan-2-yl]pyrimidin-2-one;1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 161491517
1-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl](1,3-15N2)pyrimidine-2,4-dione
CID 131709876

Frequently Asked Questions

What is the IUPAC name of 1-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(2R,3S,4R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(2R,3S,4R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 158514661) is 1-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(2R,3S,4R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(2R,3S,4R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(2R,3S,4R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is C#C[C@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](O)(C#C[Si](C)(C)C)[C@@H]2O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of 1-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(2R,3S,4R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is HLMDTXYWQBBYBE-BPVFKPIWSA-N. The full InChI is InChI=1S/C26H46N2O7Si3.C11H12N2O6/c1-17(2)37(18(3)4)32-16-21-23(34-38(35-37,19(5)6)20(7)8)26(31,13-15-36(9,10)11)24(33-21)28-14-12-22(29)27-25(28)30;1-2-11(18)8(16)6(5-14)19-9(11)13-4-3-7(15)12-10(13)17/h12,14,17-21,23-24,31H,16H2,1-11H3,(H,27,29,30);1,3-4,6,8-9,14,16,18H,5H2,(H,12,15,17)/t21-,23-,24-,26+;6-,8-,9-,11+/m11/s1.
What are the key properties of 1-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(2R,3S,4R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(2R,3S,4R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 851.14 g/mol, XLogP of 1.15, 7 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(2R,3S,4R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 158514661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).