5-[1-[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]ethoxymethyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C21H24N4O8 — CID 91225166

IUPAC5-[1-[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]ethoxymethyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCC(OCc1cn([C@@H]2CC(O)[C@H](CO)O2)c(=O)[nH]c1=O)c1ccc(C#CCN)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N4O8/c1-12(15-5-4-13(3-2-6-22)7-16(15)25(30)31)32-11-14-9-24(21(29)23-20(14)28)19-8-17(27)18(10-26)33-19/h4-5,7,9,12,17-19,26-27H,6,8,10-11,22H2,1H3,(H,23,28,29)/t12?,17?,18-,19-/m0/s1
InChIKeyKYRUZAVJDWLQAT-FOLHBFKUSA-N
MW460.44 g/mol
LogP-0.33
Rot. Bonds7

About 5-[1-[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]ethoxymethyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

5-[1-[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]ethoxymethyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 91225166) has the molecular formula C21H24N4O8 and a molecular weight of 460.44 g/mol. Its IUPAC name is 5-[1-[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]ethoxymethyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[1-[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]ethoxymethyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID91225166
Molecular FormulaC21H24N4O8
Molecular Weight460.44 g/mol
Exact Mass460.16
IUPAC Name5-[1-[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]ethoxymethyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCC(OCc1cn([C@@H]2CC(O)[C@H](CO)O2)c(=O)[nH]c1=O)c1ccc(C#CCN)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N4O8/c1-12(15-5-4-13(3-2-6-22)7-16(15)25(30)31)32-11-14-9-24(21(29)23-20(14)28)19-8-17(27)18(10-26)33-19/h4-5,7,9,12,17-19,26-27H,6,8,10-11,22H2,1H3,(H,23,28,29)/t12?,17?,18-,19-/m0/s1
InChIKeyKYRUZAVJDWLQAT-FOLHBFKUSA-N
XLogP-0.33
TPSA182.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-[3-[4-[1-[[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]ethyl]-3-nitrophenyl]prop-2-ynyl]acetamide
CID 87172416
1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione
CID 58520479
5-[[2,2-dimethyl-1-[2-nitro-4-[3-(2-oxochromen-7-yl)oxyprop-1-ynyl]phenyl]propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121268878
5-[[2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121268864
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-nitrophenoxy)methyl]pyrimidine-2,4-dione
CID 90663583
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-iodo-2-nitrophenyl)ethoxymethyl]pyrimidine-2,4-dione
CID 69094638
5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 173248118
5-(ethoxymethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 90863231
2,2,2-trifluoro-N-[[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]methyl]acetamide
CID 88967462
tert-butyl 5-(bromomethyl)-3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1R)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1R)-2-methyl-1-[2-nitro-4-(6,6,6-trifluoro-5-oxohex-1-ynyl)phenyl]propoxy]methyl]pyrimidine-2,4-dione
CID 160611934
5-(bromomethyl)-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-iodo-2-nitrophenyl)methoxymethyl]pyrimidine-2,4-dione;2,2,2-trifluoro-N-[3-[4-[[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]prop-2-ynyl]acetamide
CID 159428526
1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(propan-2-ylselanylmethyl)pyrimidine-2,4-dione
CID 140614756

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]ethoxymethyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-[1-[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]ethoxymethyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 91225166) is 5-[1-[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]ethoxymethyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[1-[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]ethoxymethyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-[1-[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]ethoxymethyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is CC(OCc1cn([C@@H]2CC(O)[C@H](CO)O2)c(=O)[nH]c1=O)c1ccc(C#CCN)cc1[N+](=O)[O-].
What is the InChIKey of 5-[1-[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]ethoxymethyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is KYRUZAVJDWLQAT-FOLHBFKUSA-N. The full InChI is InChI=1S/C21H24N4O8/c1-12(15-5-4-13(3-2-6-22)7-16(15)25(30)31)32-11-14-9-24(21(29)23-20(14)28)19-8-17(27)18(10-26)33-19/h4-5,7,9,12,17-19,26-27H,6,8,10-11,22H2,1H3,(H,23,28,29)/t12?,17?,18-,19-/m0/s1.
What are the key properties of 5-[1-[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]ethoxymethyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
5-[1-[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]ethoxymethyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 460.44 g/mol, XLogP of -0.33, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]ethoxymethyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 91225166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).