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

C28H45N3O6Si2 — CID 16744944

IUPAC1-[(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
SMILESCc1cn([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H45N3O6Si2/c1-19-17-30(26(32)29-25(19)20-13-12-14-21(15-20)31(33)34)24-16-22(37-39(10,11)28(5,6)7)23(36-24)18-35-38(8,9)27(2,3)4/h12-15,17,22-24H,16,18H2,1-11H3/t22-,23+,24+/m0/s1
InChIKeyBXZDIMFAARQFPO-RBZQAINGSA-N
MW575.86 g/mol
LogP6.83
Rot. Bonds8

About 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

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 (PubChem CID 16744944) has the molecular formula C28H45N3O6Si2 and a molecular weight of 575.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID16744944
Molecular FormulaC28H45N3O6Si2
Molecular Weight575.86 g/mol
Exact Mass575.28
IUPAC Name1-[(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
SMILESCc1cn([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H45N3O6Si2/c1-19-17-30(26(32)29-25(19)20-13-12-14-21(15-20)31(33)34)24-16-22(37-39(10,11)28(5,6)7)23(36-24)18-35-38(8,9)27(2,3)4/h12-15,17,22-24H,16,18H2,1-11H3/t22-,23+,24+/m0/s1
InChIKeyBXZDIMFAARQFPO-RBZQAINGSA-N
XLogP6.83
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.86
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[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
4-amino-5-bromo-1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 101170673
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-thiophen-2-ylpyrimidin-2-one
CID 102276677
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
methyl 4-amino-1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidine-5-carboxylate
CID 170907869
4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[(2-methyl-1-phenylpropoxy)methyl]pyrimidin-2-one
CID 86343491
9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine
CID 11114928
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-deuteriopyrimidine-2,4-dione
CID 14311092
1-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 164686528
[(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,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-4-[7-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]oxyheptoxy]-5-methylpyrimidin-2-one
CID 66559321
9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,3-dihydro-1H-purin-6-one
CID 102378497

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cn([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)nc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 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?
The InChIKey is BXZDIMFAARQFPO-RBZQAINGSA-N. The full InChI is InChI=1S/C28H45N3O6Si2/c1-19-17-30(26(32)29-25(19)20-13-12-14-21(15-20)31(33)34)24-16-22(37-39(10,11)28(5,6)7)23(36-24)18-35-38(8,9)27(2,3)4/h12-15,17,22-24H,16,18H2,1-11H3/t22-,23+,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 575.86 g/mol, XLogP of 6.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16744944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).