tert-butyl 2-[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate

C27H49N5O5Si2 — CID 66830993

IUPACtert-butyl 2-[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate
SMILESCC(C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H49N5O5Si2/c1-25(2,3)35-24(33)21(37-39(12,13)27(7,8)9)20-17(36-38(10,11)26(4,5)6)14-18(34-20)32-16-31-19-22(28)29-15-30-23(19)32/h15-18,20-21H,14H2,1-13H3,(H2,28,29,30)/t17-,18+,20-,21?/m0/s1
InChIKeyQGZJANNVJFPLIV-PFTCBEMASA-N
MW579.89 g/mol
LogP5.82
Rot. Bonds7

About tert-butyl 2-[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate

tert-butyl 2-[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate (PubChem CID 66830993) has the molecular formula C27H49N5O5Si2 and a molecular weight of 579.89 g/mol. Its IUPAC name is tert-butyl 2-[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate
PubChem CID66830993
Molecular FormulaC27H49N5O5Si2
Molecular Weight579.89 g/mol
Exact Mass579.33
IUPAC Nametert-butyl 2-[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate
SMILESCC(C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H49N5O5Si2/c1-25(2,3)35-24(33)21(37-39(12,13)27(7,8)9)20-17(36-38(10,11)26(4,5)6)14-18(34-20)32-16-31-19-22(28)29-15-30-23(19)32/h15-18,20-21H,14H2,1-13H3,(H2,28,29,30)/t17-,18+,20-,21?/m0/s1
InChIKeyQGZJANNVJFPLIV-PFTCBEMASA-N
XLogP5.82
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.89
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate?
The IUPAC name of tert-butyl 2-[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate (CID 66830993) is tert-butyl 2-[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate?
The canonical SMILES for tert-butyl 2-[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate is CC(C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate?
The InChIKey is QGZJANNVJFPLIV-PFTCBEMASA-N. The full InChI is InChI=1S/C27H49N5O5Si2/c1-25(2,3)35-24(33)21(37-39(12,13)27(7,8)9)20-17(36-38(10,11)26(4,5)6)14-18(34-20)32-16-31-19-22(28)29-15-30-23(19)32/h15-18,20-21H,14H2,1-13H3,(H2,28,29,30)/t17-,18+,20-,21?/m0/s1.
What are the key properties of tert-butyl 2-[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate?
tert-butyl 2-[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate has a molecular weight of 579.89 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate is sourced from PubChem (CID 66830993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).