[(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

C23H34N3O9PSi — CID 102410875

IUPAC[(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
SMILESCc1cn([C@H]2C[C@H](OP(O)OCc3ccccc3[N+](=O)[O-])[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O
InChIInChI=1S/C23H34N3O9PSi/c1-15-12-25(22(28)24-21(15)27)20-11-18(19(34-20)14-33-37(5,6)23(2,3)4)35-36(31)32-13-16-9-7-8-10-17(16)26(29)30/h7-10,12,18-20,31H,11,13-14H2,1-6H3,(H,24,27,28)/t18-,19+,20+,36?/m0/s1
InChIKeyYCHJCJBFRRXZNF-NHTJKYSWSA-N
MW555.60 g/mol
LogP3.88
Rot. Bonds10

About [(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

[(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 (PubChem CID 102410875) has the molecular formula C23H34N3O9PSi and a molecular weight of 555.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102410875
Molecular FormulaC23H34N3O9PSi
Molecular Weight555.60 g/mol
Exact Mass555.18
IUPAC Name[(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
SMILESCc1cn([C@H]2C[C@H](OP(O)OCc3ccccc3[N+](=O)[O-])[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O
InChIInChI=1S/C23H34N3O9PSi/c1-15-12-25(22(28)24-21(15)27)20-11-18(19(34-20)14-33-37(5,6)23(2,3)4)35-36(31)32-13-16-9-7-8-10-17(16)26(29)30/h7-10,12,18-20,31H,11,13-14H2,1-6H3,(H,24,27,28)/t18-,19+,20+,36?/m0/s1
InChIKeyYCHJCJBFRRXZNF-NHTJKYSWSA-N
XLogP3.88
TPSA155.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.60
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'phosphor', '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
1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 557070
1-[(2R,4S,5R)-4-(1H-benzimidazol-2-yloxy)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11178940
1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[[(1R)-2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidine-2,4-dione
CID 59189532
1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11375910
1-[(2R,4S,5R)-4-[anilino(methyl)phosphoryl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101010322
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,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11556527
N'-[9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 152500748
1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-hydroxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15332182
[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(hydroxymethyl)benzoate
CID 101358465
[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl bis(trimethylsilyl) phosphite
CID 11757634

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cn([C@H]2C[C@H](OP(O)OCc3ccccc3[N+](=O)[O-])[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(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?
The InChIKey is YCHJCJBFRRXZNF-NHTJKYSWSA-N. The full InChI is InChI=1S/C23H34N3O9PSi/c1-15-12-25(22(28)24-21(15)27)20-11-18(19(34-20)14-33-37(5,6)23(2,3)4)35-36(31)32-13-16-9-7-8-10-17(16)26(29)30/h7-10,12,18-20,31H,11,13-14H2,1-6H3,(H,24,27,28)/t18-,19+,20+,36?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 555.60 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102410875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).