[(2R,3S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate

C24H20N4O11 — CID 134930193

IUPAC[(2R,3S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate
SMILESCc1cn([C@@H]2C[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](COC(=O)c3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C24H20N4O11/c1-13-11-26(24(32)25-21(13)29)20-10-18(39-23(31)15-4-8-17(9-5-15)28(35)36)19(38-20)12-37-22(30)14-2-6-16(7-3-14)27(33)34/h2-9,11,18-20H,10,12H2,1H3,(H,25,29,32)/t18-,19+,20-/m0/s1
InChIKeyGNLCLSDPGFCSKH-ZCNNSNEGSA-N
MW540.44 g/mol
LogP2.03
Rot. Bonds8

About [(2R,3S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate

[(2R,3S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate (PubChem CID 134930193) has the molecular formula C24H20N4O11 and a molecular weight of 540.44 g/mol. Its IUPAC name is [(2R,3S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[(2R,3S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate
PubChem CID134930193
Molecular FormulaC24H20N4O11
Molecular Weight540.44 g/mol
Exact Mass540.11
IUPAC Name[(2R,3S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate
SMILESCc1cn([C@@H]2C[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](COC(=O)c3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C24H20N4O11/c1-13-11-26(24(32)25-21(13)29)20-10-18(39-23(31)15-4-8-17(9-5-15)28(35)36)19(38-20)12-37-22(30)14-2-6-16(7-3-14)27(33)34/h2-9,11,18-20H,10,12H2,1H3,(H,25,29,32)/t18-,19+,20-/m0/s1
InChIKeyGNLCLSDPGFCSKH-ZCNNSNEGSA-N
XLogP2.03
TPSA202.97 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.44
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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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Related Compounds

[(2S,3R,5S)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 170630455
[(2R,3S,4S,5R)-4-deuterio-3-(4-methylbenzoyl)oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 25240946
[(2S,3R,5R)-5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 25287710
[(2R,3R,4S,6S)-6-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)-3,4-bis[(4-nitrobenzoyl)oxy]oxan-2-yl]methyl 4-nitrobenzoate
CID 124937323
[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-nitrophenoxy)methyl]oxolan-3-yl] dihydrogen phosphate
CID 23519718
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
CID 11366205
CID 11366205
1-O-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 2-O-(4-nitrophenyl) benzene-1,2-dicarboxylate
CID 66783332
[(2R,3S,5S)-5-(5-benzyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 14862428
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
[(2R,3R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 59042345
[(2R,5R)-3-(4-methylbenzoyl)oxy-5-(2-oxo-1H-imidazol-3-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 170680182

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate?
The IUPAC name of [(2R,3S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate (CID 134930193) is [(2R,3S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate.
What is the SMILES notation for [(2R,3S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate?
The canonical SMILES for [(2R,3S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate is Cc1cn([C@@H]2C[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](COC(=O)c3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,3S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate?
The InChIKey is GNLCLSDPGFCSKH-ZCNNSNEGSA-N. The full InChI is InChI=1S/C24H20N4O11/c1-13-11-26(24(32)25-21(13)29)20-10-18(39-23(31)15-4-8-17(9-5-15)28(35)36)19(38-20)12-37-22(30)14-2-6-16(7-3-14)27(33)34/h2-9,11,18-20H,10,12H2,1H3,(H,25,29,32)/t18-,19+,20-/m0/s1.
What are the key properties of [(2R,3S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate?
[(2R,3S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate has a molecular weight of 540.44 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate is sourced from PubChem (CID 134930193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).