1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-nitrophenoxy)methyl]pyrimidine-2,4-dione

C16H17N3O8 — CID 90663583

IUPAC1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-nitrophenoxy)methyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O8/c20-7-13-12(21)5-14(27-13)18-6-9(15(22)17-16(18)23)8-26-11-3-1-10(2-4-11)19(24)25/h1-4,6,12-14,20-21H,5,7-8H2,(H,17,22,23)/t12-,13+,14+/m0/s1
InChIKeyUHIXLGFDOXYHRR-BFHYXJOUSA-N
MW379.33 g/mol
LogP-0.34
Rot. Bonds6

About 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-nitrophenoxy)methyl]pyrimidine-2,4-dione

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-nitrophenoxy)methyl]pyrimidine-2,4-dione (PubChem CID 90663583) has the molecular formula C16H17N3O8 and a molecular weight of 379.33 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-nitrophenoxy)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-nitrophenoxy)methyl]pyrimidine-2,4-dione
PubChem CID90663583
Molecular FormulaC16H17N3O8
Molecular Weight379.33 g/mol
Exact Mass379.10
IUPAC Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-nitrophenoxy)methyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O8/c20-7-13-12(21)5-14(27-13)18-6-9(15(22)17-16(18)23)8-26-11-3-1-10(2-4-11)19(24)25/h1-4,6,12-14,20-21H,5,7-8H2,(H,17,22,23)/t12-,13+,14+/m0/s1
InChIKeyUHIXLGFDOXYHRR-BFHYXJOUSA-N
XLogP-0.34
TPSA156.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

5-(ethoxymethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 90863231
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-iodo-2-nitrophenyl)ethoxymethyl]pyrimidine-2,4-dione
CID 69094638
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59189483
5-(2-hydroxyethyl)-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71749030
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
5-(2-bromoethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 22211374
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
methyl 2-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 70567340
5-(cyclopropylselanylmethyl)-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 140614758
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
[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-nitrophenoxy)methyl]oxolan-3-yl] dihydrogen phosphate
CID 23519718
5-(5-fluoropentyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 44568894

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-nitrophenoxy)methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-nitrophenoxy)methyl]pyrimidine-2,4-dione (CID 90663583) is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-nitrophenoxy)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-nitrophenoxy)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-nitrophenoxy)methyl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-nitrophenoxy)methyl]pyrimidine-2,4-dione?
The InChIKey is UHIXLGFDOXYHRR-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H17N3O8/c20-7-13-12(21)5-14(27-13)18-6-9(15(22)17-16(18)23)8-26-11-3-1-10(2-4-11)19(24)25/h1-4,6,12-14,20-21H,5,7-8H2,(H,17,22,23)/t12-,13+,14+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-nitrophenoxy)methyl]pyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-nitrophenoxy)methyl]pyrimidine-2,4-dione has a molecular weight of 379.33 g/mol, XLogP of -0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-nitrophenoxy)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 90663583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).