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

C24H21N3O10 — CID 66783332

IUPAC1-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
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](COC(=O)c3ccccc3C(=O)Oc3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C24H21N3O10/c1-13-11-26(24(32)25-21(13)29)20-10-18(28)19(37-20)12-35-22(30)16-4-2-3-5-17(16)23(31)36-15-8-6-14(7-9-15)27(33)34/h2-9,11,18-20,28H,10,12H2,1H3,(H,25,29,32)/t18-,19+,20+/m0/s1
InChIKeyCETHZMVNBLZIAV-XUVXKRRUSA-N
MW511.44 g/mol
LogP1.48
Rot. Bonds7

About 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

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 (PubChem CID 66783332) has the molecular formula C24H21N3O10 and a molecular weight of 511.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID66783332
Molecular FormulaC24H21N3O10
Molecular Weight511.44 g/mol
Exact Mass511.12
IUPAC Name1-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
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](COC(=O)c3ccccc3C(=O)Oc3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C24H21N3O10/c1-13-11-26(24(32)25-21(13)29)20-10-18(28)19(37-20)12-35-22(30)16-4-2-3-5-17(16)23(31)36-15-8-6-14(7-9-15)27(33)34/h2-9,11,18-20,28H,10,12H2,1H3,(H,25,29,32)/t18-,19+,20+/m0/s1
InChIKeyCETHZMVNBLZIAV-XUVXKRRUSA-N
XLogP1.48
TPSA180.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.44
LogP ≤ 51.48
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate
CID 134930193
[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14188749
[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-nitrophenoxy)methyl]oxolan-3-yl] dihydrogen phosphate
CID 23519718
[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-aminoacetate
CID 90424481
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581
1-[(4S,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68952088
1-[(2S,4R,5S)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90702057
[(2R,3S,5R)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxycarbonyloxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate
CID 101165928
2-(4,5-dimethoxy-2-nitrophenyl)ethyl [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate
CID 67675021
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-nitrophenoxy)methyl]pyrimidine-2,4-dione
CID 90663583
1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 514178
1-[(2R,4R,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11755083

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cn([C@H]2C[C@H](O)[C@@H](COC(=O)c3ccccc3C(=O)Oc3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is CETHZMVNBLZIAV-XUVXKRRUSA-N. The full InChI is InChI=1S/C24H21N3O10/c1-13-11-26(24(32)25-21(13)29)20-10-18(28)19(37-20)12-35-22(30)16-4-2-3-5-17(16)23(31)36-15-8-6-14(7-9-15)27(33)34/h2-9,11,18-20,28H,10,12H2,1H3,(H,25,29,32)/t18-,19+,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 511.44 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66783332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).