tert-butyl (6aR,8R,9aS)-8-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate

C28H48N4O6Si2 — CID 170851342

IUPACtert-butyl (6aR,8R,9aS)-8-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate
SMILESCC(C)[Si]1(C(C)C)OC[C@@H]2[C@H](C[C@H](c3c[nH]c4c(=O)[nH]cnc34)N2C(=O)OC(C)(C)C)O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C28H48N4O6Si2/c1-16(2)39(17(3)4)35-14-22-23(37-40(38-39,18(5)6)19(7)8)12-21(32(22)27(34)36-28(9,10)11)20-13-29-25-24(20)30-15-31-26(25)33/h13,15-19,21-23,29H,12,14H2,1-11H3,(H,30,31,33)/t21-,22-,23+/m1/s1
InChIKeyHEEZMPYRTSVFHT-ZLNRFVROSA-N
MW592.89 g/mol
LogP6.26
Rot. Bonds5

About tert-butyl (6aR,8R,9aS)-8-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate

tert-butyl (6aR,8R,9aS)-8-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate (PubChem CID 170851342) has the molecular formula C28H48N4O6Si2 and a molecular weight of 592.89 g/mol. Its IUPAC name is tert-butyl (6aR,8R,9aS)-8-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (6aR,8R,9aS)-8-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate
PubChem CID170851342
Molecular FormulaC28H48N4O6Si2
Molecular Weight592.89 g/mol
Exact Mass592.31
IUPAC Nametert-butyl (6aR,8R,9aS)-8-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate
SMILESCC(C)[Si]1(C(C)C)OC[C@@H]2[C@H](C[C@H](c3c[nH]c4c(=O)[nH]cnc34)N2C(=O)OC(C)(C)C)O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C28H48N4O6Si2/c1-16(2)39(17(3)4)35-14-22-23(37-40(38-39,18(5)6)19(7)8)12-21(32(22)27(34)36-28(9,10)11)20-13-29-25-24(20)30-15-31-26(25)33/h13,15-19,21-23,29H,12,14H2,1-11H3,(H,30,31,33)/t21-,22-,23+/m1/s1
InChIKeyHEEZMPYRTSVFHT-ZLNRFVROSA-N
XLogP6.26
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.89
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (6aR,8R,9aS)-8-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6aR,8R,9aS)-8-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate?
The IUPAC name of tert-butyl (6aR,8R,9aS)-8-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate (CID 170851342) is tert-butyl (6aR,8R,9aS)-8-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate.
What is the SMILES notation for tert-butyl (6aR,8R,9aS)-8-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate?
The canonical SMILES for tert-butyl (6aR,8R,9aS)-8-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate is CC(C)[Si]1(C(C)C)OC[C@@H]2[C@H](C[C@H](c3c[nH]c4c(=O)[nH]cnc34)N2C(=O)OC(C)(C)C)O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of tert-butyl (6aR,8R,9aS)-8-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate?
The InChIKey is HEEZMPYRTSVFHT-ZLNRFVROSA-N. The full InChI is InChI=1S/C28H48N4O6Si2/c1-16(2)39(17(3)4)35-14-22-23(37-40(38-39,18(5)6)19(7)8)12-21(32(22)27(34)36-28(9,10)11)20-13-29-25-24(20)30-15-31-26(25)33/h13,15-19,21-23,29H,12,14H2,1-11H3,(H,30,31,33)/t21-,22-,23+/m1/s1.
What are the key properties of tert-butyl (6aR,8R,9aS)-8-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate?
tert-butyl (6aR,8R,9aS)-8-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate has a molecular weight of 592.89 g/mol, XLogP of 6.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6aR,8R,9aS)-8-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate is sourced from PubChem (CID 170851342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).