[(4aR,6R,7R,7aR)-2,2-ditert-butyl-6-[2-oxo-4-[[2-tri(propan-2-yl)silyloxyphenyl]methoxycarbonylamino]pyrimidin-1-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxymethyl 2,2-dimethylpropanoate

C40H65N3O10Si2 — CID 53387925

IUPAC[(4aR,6R,7R,7aR)-2,2-ditert-butyl-6-[2-oxo-4-[[2-tri(propan-2-yl)silyloxyphenyl]methoxycarbonylamino]pyrimidin-1-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)[Si](Oc1ccccc1COC(=O)Nc1ccn([C@@H]2O[C@@H]3CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]3[C@H]2OCOC(=O)C(C)(C)C)c(=O)n1)(C(C)C)C(C)C
InChIInChI=1S/C40H65N3O10Si2/c1-25(2)54(26(3)4,27(5)6)52-29-19-17-16-18-28(29)22-47-37(46)42-31-20-21-43(36(45)41-31)34-33(48-24-49-35(44)38(7,8)9)32-30(51-34)23-50-55(53-32,39(10,11)12)40(13,14)15/h16-21,25-27,30,32-34H,22-24H2,1-15H3,(H,41,42,45,46)/t30-,32-,33-,34-/m1/s1
InChIKeyXTGNBTRYBPOYMI-DWNQJFHRSA-N
MW804.14 g/mol
LogP8.83
Rot. Bonds12

About [(4aR,6R,7R,7aR)-2,2-ditert-butyl-6-[2-oxo-4-[[2-tri(propan-2-yl)silyloxyphenyl]methoxycarbonylamino]pyrimidin-1-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxymethyl 2,2-dimethylpropanoate

[(4aR,6R,7R,7aR)-2,2-ditert-butyl-6-[2-oxo-4-[[2-tri(propan-2-yl)silyloxyphenyl]methoxycarbonylamino]pyrimidin-1-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 53387925) has the molecular formula C40H65N3O10Si2 and a molecular weight of 804.14 g/mol. Its IUPAC name is [(4aR,6R,7R,7aR)-2,2-ditert-butyl-6-[2-oxo-4-[[2-tri(propan-2-yl)silyloxyphenyl]methoxycarbonylamino]pyrimidin-1-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4aR,6R,7R,7aR)-2,2-ditert-butyl-6-[2-oxo-4-[[2-tri(propan-2-yl)silyloxyphenyl]methoxycarbonylamino]pyrimidin-1-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxymethyl 2,2-dimethylpropanoate
PubChem CID53387925
Molecular FormulaC40H65N3O10Si2
Molecular Weight804.14 g/mol
Exact Mass803.42
IUPAC Name[(4aR,6R,7R,7aR)-2,2-ditert-butyl-6-[2-oxo-4-[[2-tri(propan-2-yl)silyloxyphenyl]methoxycarbonylamino]pyrimidin-1-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)[Si](Oc1ccccc1COC(=O)Nc1ccn([C@@H]2O[C@@H]3CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]3[C@H]2OCOC(=O)C(C)(C)C)c(=O)n1)(C(C)C)C(C)C
InChIInChI=1S/C40H65N3O10Si2/c1-25(2)54(26(3)4,27(5)6)52-29-19-17-16-18-28(29)22-47-37(46)42-31-20-21-43(36(45)41-31)34-33(48-24-49-35(44)38(7,8)9)32-30(51-34)23-50-55(53-32,39(10,11)12)40(13,14)15/h16-21,25-27,30,32-34H,22-24H2,1-15H3,(H,41,42,45,46)/t30-,32-,33-,34-/m1/s1
InChIKeyXTGNBTRYBPOYMI-DWNQJFHRSA-N
XLogP8.83
TPSA145.67 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.14
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(4aR,6R,7R,7aR)-2,2-ditert-butyl-6-[2-oxo-4-[[2-tri(propan-2-yl)silyloxyphenyl]methoxycarbonylamino]pyrimidin-1-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxymethyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2R,3S,5S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 130474501
1-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-3-benzoylpyrimidine-2,4-dione
CID 13009885
[(6aR,8R,9S,9aR)-8-(4-benzamido-2-oxopyrimidin-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] benzoate
CID 58364675
N-[9-[(4aR,7R,7aR)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-(2-methylpropanoylamino)purin-6-yl]-2-methylpropanamide
CID 91154402
1-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-(2-trimethylsilylethoxymethoxy)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-3-benzoylpyrimidine-2,4-dione
CID 11814149
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
naphthalen-1-ylmethyl N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 59603145
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
1-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-(methylsulfanylmethoxy)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]pyrimidine-2,4-dione
CID 102233629
N-[1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 10469892
[5-[4-(2,2-dimethylpropanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 3569985
N-[1-[(8R,9S,9aS)-9-cyano-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 143888923

Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,7R,7aR)-2,2-ditert-butyl-6-[2-oxo-4-[[2-tri(propan-2-yl)silyloxyphenyl]methoxycarbonylamino]pyrimidin-1-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [(4aR,6R,7R,7aR)-2,2-ditert-butyl-6-[2-oxo-4-[[2-tri(propan-2-yl)silyloxyphenyl]methoxycarbonylamino]pyrimidin-1-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxymethyl 2,2-dimethylpropanoate (CID 53387925) is [(4aR,6R,7R,7aR)-2,2-ditert-butyl-6-[2-oxo-4-[[2-tri(propan-2-yl)silyloxyphenyl]methoxycarbonylamino]pyrimidin-1-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4aR,6R,7R,7aR)-2,2-ditert-butyl-6-[2-oxo-4-[[2-tri(propan-2-yl)silyloxyphenyl]methoxycarbonylamino]pyrimidin-1-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4aR,6R,7R,7aR)-2,2-ditert-butyl-6-[2-oxo-4-[[2-tri(propan-2-yl)silyloxyphenyl]methoxycarbonylamino]pyrimidin-1-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxymethyl 2,2-dimethylpropanoate is CC(C)[Si](Oc1ccccc1COC(=O)Nc1ccn([C@@H]2O[C@@H]3CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]3[C@H]2OCOC(=O)C(C)(C)C)c(=O)n1)(C(C)C)C(C)C.
What is the InChIKey of [(4aR,6R,7R,7aR)-2,2-ditert-butyl-6-[2-oxo-4-[[2-tri(propan-2-yl)silyloxyphenyl]methoxycarbonylamino]pyrimidin-1-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is XTGNBTRYBPOYMI-DWNQJFHRSA-N. The full InChI is InChI=1S/C40H65N3O10Si2/c1-25(2)54(26(3)4,27(5)6)52-29-19-17-16-18-28(29)22-47-37(46)42-31-20-21-43(36(45)41-31)34-33(48-24-49-35(44)38(7,8)9)32-30(51-34)23-50-55(53-32,39(10,11)12)40(13,14)15/h16-21,25-27,30,32-34H,22-24H2,1-15H3,(H,41,42,45,46)/t30-,32-,33-,34-/m1/s1.
What are the key properties of [(4aR,6R,7R,7aR)-2,2-ditert-butyl-6-[2-oxo-4-[[2-tri(propan-2-yl)silyloxyphenyl]methoxycarbonylamino]pyrimidin-1-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxymethyl 2,2-dimethylpropanoate?
[(4aR,6R,7R,7aR)-2,2-ditert-butyl-6-[2-oxo-4-[[2-tri(propan-2-yl)silyloxyphenyl]methoxycarbonylamino]pyrimidin-1-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 804.14 g/mol, XLogP of 8.83, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,7R,7aR)-2,2-ditert-butyl-6-[2-oxo-4-[[2-tri(propan-2-yl)silyloxyphenyl]methoxycarbonylamino]pyrimidin-1-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 53387925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).