[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-3-nitro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] nitrate

C16H26N4O9Si — CID 10647029

IUPAC[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-3-nitro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] nitrate
SMILESCc1cn([C@H]2C[C@H](O[N+](=O)[O-])[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)n([N+](=O)[O-])c1=O
InChIInChI=1S/C16H26N4O9Si/c1-10-8-17(15(22)18(14(10)21)19(23)24)13-7-11(29-20(25)26)12(28-13)9-27-30(5,6)16(2,3)4/h8,11-13H,7,9H2,1-6H3/t11-,12+,13+/m0/s1
InChIKeyFMSWIBLHDCUWQR-YNEHKIRRSA-N
MW446.49 g/mol
LogP1.24
Rot. Bonds7

About [(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-3-nitro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] nitrate

[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-3-nitro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] nitrate (PubChem CID 10647029) has the molecular formula C16H26N4O9Si and a molecular weight of 446.49 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-3-nitro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] nitrate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-3-nitro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] nitrate
PubChem CID10647029
Molecular FormulaC16H26N4O9Si
Molecular Weight446.49 g/mol
Exact Mass446.15
IUPAC Name[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-3-nitro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] nitrate
SMILESCc1cn([C@H]2C[C@H](O[N+](=O)[O-])[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)n([N+](=O)[O-])c1=O
InChIInChI=1S/C16H26N4O9Si/c1-10-8-17(15(22)18(14(10)21)19(23)24)13-7-11(29-20(25)26)12(28-13)9-27-30(5,6)16(2,3)4/h8,11-13H,7,9H2,1-6H3/t11-,12+,13+/m0/s1
InChIKeyFMSWIBLHDCUWQR-YNEHKIRRSA-N
XLogP1.24
TPSA157.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.49
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 150017629
3-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carbonitrile
CID 71574810
1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-nitropyrimidine-2,4-dione
CID 86573293
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] nitrate
CID 11119722
1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 557070
methyl 2-[3-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]acetate
CID 15958332
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-4-(3-nitrophenyl)pyrimidin-2-one
CID 16744944
[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate
CID 16744034
[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-nitrophenyl)methyl hydrogen phosphite
CID 102410875
1-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-benzoyl-5-methylpyrimidine-2,4-dione
CID 50942260
1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[methoxy(methyl)phosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101168159
1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enyloxolan-2-yl]-5-methyl-3-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione
CID 10791833

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-3-nitro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] nitrate?
The IUPAC name of [(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-3-nitro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] nitrate (CID 10647029) is [(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-3-nitro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] nitrate.
What is the SMILES notation for [(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-3-nitro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] nitrate?
The canonical SMILES for [(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-3-nitro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] nitrate is Cc1cn([C@H]2C[C@H](O[N+](=O)[O-])[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)n([N+](=O)[O-])c1=O.
What is the InChIKey of [(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-3-nitro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] nitrate?
The InChIKey is FMSWIBLHDCUWQR-YNEHKIRRSA-N. The full InChI is InChI=1S/C16H26N4O9Si/c1-10-8-17(15(22)18(14(10)21)19(23)24)13-7-11(29-20(25)26)12(28-13)9-27-30(5,6)16(2,3)4/h8,11-13H,7,9H2,1-6H3/t11-,12+,13+/m0/s1.
What are the key properties of [(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-3-nitro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] nitrate?
[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-3-nitro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] nitrate has a molecular weight of 446.49 g/mol, XLogP of 1.24, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-3-nitro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] nitrate is sourced from PubChem (CID 10647029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).