1-[(6aS,8R,9R,9aS)-6-acetyl-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]-4-aminopyrimidin-2-one

C23H41N3O7Si2 — CID 22875272

IUPAC1-[(6aS,8R,9R,9aS)-6-acetyl-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]-4-aminopyrimidin-2-one
SMILESCC(=O)C1O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]2[C@@H](O)[C@H](n3ccc(N)nc3=O)O[C@H]12
InChIInChI=1S/C23H41N3O7Si2/c1-12(2)34(13(3)4)31-19(16(9)27)21-20(32-35(33-34,14(5)6)15(7)8)18(28)22(30-21)26-11-10-17(24)25-23(26)29/h10-15,18-22,28H,1-9H3,(H2,24,25,29)/t18-,19?,20+,21-,22-/m1/s1
InChIKeyXQRUCRDRNAYPIV-JMSZQJPUSA-N
MW527.77 g/mol
LogP3.00
Rot. Bonds6

About 1-[(6aS,8R,9R,9aS)-6-acetyl-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]-4-aminopyrimidin-2-one

1-[(6aS,8R,9R,9aS)-6-acetyl-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]-4-aminopyrimidin-2-one (PubChem CID 22875272) has the molecular formula C23H41N3O7Si2 and a molecular weight of 527.77 g/mol. Its IUPAC name is 1-[(6aS,8R,9R,9aS)-6-acetyl-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]-4-aminopyrimidin-2-one.

Molecular Properties

Compound Name1-[(6aS,8R,9R,9aS)-6-acetyl-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]-4-aminopyrimidin-2-one
PubChem CID22875272
Molecular FormulaC23H41N3O7Si2
Molecular Weight527.77 g/mol
Exact Mass527.25
IUPAC Name1-[(6aS,8R,9R,9aS)-6-acetyl-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]-4-aminopyrimidin-2-one
SMILESCC(=O)C1O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]2[C@@H](O)[C@H](n3ccc(N)nc3=O)O[C@H]12
InChIInChI=1S/C23H41N3O7Si2/c1-12(2)34(13(3)4)31-19(16(9)27)21-20(32-35(33-34,14(5)6)15(7)8)18(28)22(30-21)26-11-10-17(24)25-23(26)29/h10-15,18-22,28H,1-9H3,(H2,24,25,29)/t18-,19?,20+,21-,22-/m1/s1
InChIKeyXQRUCRDRNAYPIV-JMSZQJPUSA-N
XLogP3.00
TPSA135.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.77
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(6aS,8R,9R,9aS)-6-acetyl-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]-4-aminopyrimidin-2-one with MolForge

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Related Compounds

1-[(2R,3R,4S,5S)-5-acetyl-3,4-dihydroxyoxolan-2-yl]-4-aminopyrimidin-2-one
CID 91488431
1-[(6aS,8R,9R,9aR)-6-benzoyl-9-(methylsulfanylmethoxy)-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-aminopyrimidin-2-one
CID 69411631
N-[1-[(6aR,8R,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]-2-oxopyrimidin-4-yl]acetamide
CID 59253651
CID 10323493
CID 10323493
4-amino-1-[(2R,4R,5R)-3,4-dihydroxy-5-(2-methylpropyl)oxolan-2-yl]pyrimidin-2-one
CID 121336842
(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]oxolane-2-carboxamide
CID 51361706
(2S,3S,4S,5R,6S)-6-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-2-carboxylate
CID 121225533
4-amino-1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidin-2-one
CID 70842179
1-[(6aR,8R,9S,9aS)-2,2,4,4-tetratert-butyl-9-hydroxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one
CID 129404036
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 90813487
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211

Frequently Asked Questions

What is the IUPAC name of 1-[(6aS,8R,9R,9aS)-6-acetyl-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]-4-aminopyrimidin-2-one?
The IUPAC name of 1-[(6aS,8R,9R,9aS)-6-acetyl-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]-4-aminopyrimidin-2-one (CID 22875272) is 1-[(6aS,8R,9R,9aS)-6-acetyl-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]-4-aminopyrimidin-2-one.
What is the SMILES notation for 1-[(6aS,8R,9R,9aS)-6-acetyl-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]-4-aminopyrimidin-2-one?
The canonical SMILES for 1-[(6aS,8R,9R,9aS)-6-acetyl-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]-4-aminopyrimidin-2-one is CC(=O)C1O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]2[C@@H](O)[C@H](n3ccc(N)nc3=O)O[C@H]12.
What is the InChIKey of 1-[(6aS,8R,9R,9aS)-6-acetyl-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]-4-aminopyrimidin-2-one?
The InChIKey is XQRUCRDRNAYPIV-JMSZQJPUSA-N. The full InChI is InChI=1S/C23H41N3O7Si2/c1-12(2)34(13(3)4)31-19(16(9)27)21-20(32-35(33-34,14(5)6)15(7)8)18(28)22(30-21)26-11-10-17(24)25-23(26)29/h10-15,18-22,28H,1-9H3,(H2,24,25,29)/t18-,19?,20+,21-,22-/m1/s1.
What are the key properties of 1-[(6aS,8R,9R,9aS)-6-acetyl-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]-4-aminopyrimidin-2-one?
1-[(6aS,8R,9R,9aS)-6-acetyl-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]-4-aminopyrimidin-2-one has a molecular weight of 527.77 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6aS,8R,9R,9aS)-6-acetyl-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]-4-aminopyrimidin-2-one is sourced from PubChem (CID 22875272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).