1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopyrimidin-4-yl]-3-(4-nitrophenyl)urea

C16H17N5O8 — CID 22503863

IUPAC1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopyrimidin-4-yl]-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cc(=O)n(C2OC(CO)C(O)C2O)cn1
InChIInChI=1S/C16H17N5O8/c22-6-10-13(24)14(25)15(29-10)20-7-17-11(5-12(20)23)19-16(26)18-8-1-3-9(4-2-8)21(27)28/h1-5,7,10,13-15,22,24-25H,6H2,(H2,18,19,26)
InChIKeyHVMNNROVCONPJZ-UHFFFAOYSA-N
MW407.34 g/mol
LogP-0.59
Rot. Bonds5

About 1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopyrimidin-4-yl]-3-(4-nitrophenyl)urea

1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopyrimidin-4-yl]-3-(4-nitrophenyl)urea (PubChem CID 22503863) has the molecular formula C16H17N5O8 and a molecular weight of 407.34 g/mol. Its IUPAC name is 1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopyrimidin-4-yl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopyrimidin-4-yl]-3-(4-nitrophenyl)urea
PubChem CID22503863
Molecular FormulaC16H17N5O8
Molecular Weight407.34 g/mol
Exact Mass407.11
IUPAC Name1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopyrimidin-4-yl]-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cc(=O)n(C2OC(CO)C(O)C2O)cn1
InChIInChI=1S/C16H17N5O8/c22-6-10-13(24)14(25)15(29-10)20-7-17-11(5-12(20)23)19-16(26)18-8-1-3-9(4-2-8)21(27)28/h1-5,7,10,13-15,22,24-25H,6H2,(H2,18,19,26)
InChIKeyHVMNNROVCONPJZ-UHFFFAOYSA-N
XLogP-0.59
TPSA189.08 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 5-0.59
H-Bond Donors ≤ 55
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'}

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Related Compounds

1-(4-nitrophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 25023344
(2R,3R,4S,5R)-2-(5-chloro-4-nitroimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 15137881
(2R,3R,4S,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 102337555
(2R,3S,4R)-2-(hydroxymethyl)-5-(5-nitroindol-1-yl)oxolane-3,4-diol
CID 11197152
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-(4-nitroanilino)oxolane-3,4-diol
CID 7106837
(2R,3R,4S,5R)-2-[6-amino-1-[(4-nitrophenyl)methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10768253
(2R,3R,4S,5S)-2-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6560355
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolane-3,4-diol
CID 24867516
N-[2-[[(2R,3R,4R,5R)-5-(4-benzamido-6-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]-2,3-dihydroxy-5-nitrobenzamide
CID 101019321
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]benzamide
CID 175677260
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-nitropyrrol-1-yl)oxolane-3,4-diol
CID 3008473
(2R,3S,4R,5R)-2-(hydroxy(113C)methyl)-5-(5-nitroimidazol-1-yl)oxolane-3,4-diol
CID 11184159

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopyrimidin-4-yl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopyrimidin-4-yl]-3-(4-nitrophenyl)urea (CID 22503863) is 1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopyrimidin-4-yl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopyrimidin-4-yl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopyrimidin-4-yl]-3-(4-nitrophenyl)urea is O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cc(=O)n(C2OC(CO)C(O)C2O)cn1.
What is the InChIKey of 1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopyrimidin-4-yl]-3-(4-nitrophenyl)urea?
The InChIKey is HVMNNROVCONPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O8/c22-6-10-13(24)14(25)15(29-10)20-7-17-11(5-12(20)23)19-16(26)18-8-1-3-9(4-2-8)21(27)28/h1-5,7,10,13-15,22,24-25H,6H2,(H2,18,19,26).
What are the key properties of 1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopyrimidin-4-yl]-3-(4-nitrophenyl)urea?
1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopyrimidin-4-yl]-3-(4-nitrophenyl)urea has a molecular weight of 407.34 g/mol, XLogP of -0.59, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopyrimidin-4-yl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 22503863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).