2-(2-chloro-6-nitrophenyl)ethyl [(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate

C19H20ClN3O10 — CID 70153070

IUPAC2-(2-chloro-6-nitrophenyl)ethyl [(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate
SMILESCc1cn([C@@H]2O[C@H](CO)C(OC(=O)OCCc3c(Cl)cccc3[N+](=O)[O-])C2O)c(=O)[nH]c1=O
InChIInChI=1S/C19H20ClN3O10/c1-9-7-22(18(27)21-16(9)26)17-14(25)15(13(8-24)32-17)33-19(28)31-6-5-10-11(20)3-2-4-12(10)23(29)30/h2-4,7,13-15,17,24-25H,5-6,8H2,1H3,(H,21,26,27)/t13-,14?,15?,17-/m1/s1
InChIKeyLUERVACVMHPUNE-ARAOSMHQSA-N
MW485.83 g/mol
LogP0.42
Rot. Bonds7

About 2-(2-chloro-6-nitrophenyl)ethyl [(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate

2-(2-chloro-6-nitrophenyl)ethyl [(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate (PubChem CID 70153070) has the molecular formula C19H20ClN3O10 and a molecular weight of 485.83 g/mol. Its IUPAC name is 2-(2-chloro-6-nitrophenyl)ethyl [(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate.

Molecular Properties

Compound Name2-(2-chloro-6-nitrophenyl)ethyl [(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate
PubChem CID70153070
Molecular FormulaC19H20ClN3O10
Molecular Weight485.83 g/mol
Exact Mass485.08
IUPAC Name2-(2-chloro-6-nitrophenyl)ethyl [(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate
SMILESCc1cn([C@@H]2O[C@H](CO)C(OC(=O)OCCc3c(Cl)cccc3[N+](=O)[O-])C2O)c(=O)[nH]c1=O
InChIInChI=1S/C19H20ClN3O10/c1-9-7-22(18(27)21-16(9)26)17-14(25)15(13(8-24)32-17)33-19(28)31-6-5-10-11(20)3-2-4-12(10)23(29)30/h2-4,7,13-15,17,24-25H,5-6,8H2,1H3,(H,21,26,27)/t13-,14?,15?,17-/m1/s1
InChIKeyLUERVACVMHPUNE-ARAOSMHQSA-N
XLogP0.42
TPSA183.22 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.83
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-nitrophenyl)ethyl [(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate?
The IUPAC name of 2-(2-chloro-6-nitrophenyl)ethyl [(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate (CID 70153070) is 2-(2-chloro-6-nitrophenyl)ethyl [(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate.
What is the SMILES notation for 2-(2-chloro-6-nitrophenyl)ethyl [(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate?
The canonical SMILES for 2-(2-chloro-6-nitrophenyl)ethyl [(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate is Cc1cn([C@@H]2O[C@H](CO)C(OC(=O)OCCc3c(Cl)cccc3[N+](=O)[O-])C2O)c(=O)[nH]c1=O.
What is the InChIKey of 2-(2-chloro-6-nitrophenyl)ethyl [(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate?
The InChIKey is LUERVACVMHPUNE-ARAOSMHQSA-N. The full InChI is InChI=1S/C19H20ClN3O10/c1-9-7-22(18(27)21-16(9)26)17-14(25)15(13(8-24)32-17)33-19(28)31-6-5-10-11(20)3-2-4-12(10)23(29)30/h2-4,7,13-15,17,24-25H,5-6,8H2,1H3,(H,21,26,27)/t13-,14?,15?,17-/m1/s1.
What are the key properties of 2-(2-chloro-6-nitrophenyl)ethyl [(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate?
2-(2-chloro-6-nitrophenyl)ethyl [(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate has a molecular weight of 485.83 g/mol, XLogP of 0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-nitrophenyl)ethyl [(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate is sourced from PubChem (CID 70153070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).