1-[(2R,5S)-5-(hydroxymethyl)-4-(4-nitroimidazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C13H15N5O6 — CID 21145659

IUPAC1-[(2R,5S)-5-(hydroxymethyl)-4-(4-nitroimidazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2CC(n3cnc([N+](=O)[O-])c3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C13H15N5O6/c1-7-3-17(13(21)15-12(7)20)11-2-8(9(5-19)24-11)16-4-10(14-6-16)18(22)23/h3-4,6,8-9,11,19H,2,5H2,1H3,(H,15,20,21)/t8?,9-,11-/m1/s1
InChIKeyXUKCCARSWOCHPT-HOGWDWRMSA-N
MW337.29 g/mol
LogP-0.53
Rot. Bonds4

About 1-[(2R,5S)-5-(hydroxymethyl)-4-(4-nitroimidazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,5S)-5-(hydroxymethyl)-4-(4-nitroimidazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 21145659) has the molecular formula C13H15N5O6 and a molecular weight of 337.29 g/mol. Its IUPAC name is 1-[(2R,5S)-5-(hydroxymethyl)-4-(4-nitroimidazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5S)-5-(hydroxymethyl)-4-(4-nitroimidazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID21145659
Molecular FormulaC13H15N5O6
Molecular Weight337.29 g/mol
Exact Mass337.10
IUPAC Name1-[(2R,5S)-5-(hydroxymethyl)-4-(4-nitroimidazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2CC(n3cnc([N+](=O)[O-])c3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C13H15N5O6/c1-7-3-17(13(21)15-12(7)20)11-2-8(9(5-19)24-11)16-4-10(14-6-16)18(22)23/h3-4,6,8-9,11,19H,2,5H2,1H3,(H,15,20,21)/t8?,9-,11-/m1/s1
InChIKeyXUKCCARSWOCHPT-HOGWDWRMSA-N
XLogP-0.53
TPSA145.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
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

[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] nitrate
CID 11119722
1-[(2R,4S,5S)-4-deuterio-5-(hydroxymethyl)-4-nitrooxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10445914
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14035977
5-chloro-1-[(2R,5S)-5-(hydroxymethyl)-4-(2-methyl-4-nitroimidazol-1-yl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21145662
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
1-[(2R,5S)-5-(hydroxymethyl)-4-morpholin-4-yloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21145678
1-[(2S,5R)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 154531744
1-[(2R,5S)-5-(hydroxymethyl)-4-(5-methyltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21145631
1-[(2R,5R)-4-bromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21145514
1-[(4R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 134356951

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-5-(hydroxymethyl)-4-(4-nitroimidazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5S)-5-(hydroxymethyl)-4-(4-nitroimidazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 21145659) is 1-[(2R,5S)-5-(hydroxymethyl)-4-(4-nitroimidazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5S)-5-(hydroxymethyl)-4-(4-nitroimidazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5S)-5-(hydroxymethyl)-4-(4-nitroimidazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2CC(n3cnc([N+](=O)[O-])c3)[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,5S)-5-(hydroxymethyl)-4-(4-nitroimidazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is XUKCCARSWOCHPT-HOGWDWRMSA-N. The full InChI is InChI=1S/C13H15N5O6/c1-7-3-17(13(21)15-12(7)20)11-2-8(9(5-19)24-11)16-4-10(14-6-16)18(22)23/h3-4,6,8-9,11,19H,2,5H2,1H3,(H,15,20,21)/t8?,9-,11-/m1/s1.
What are the key properties of 1-[(2R,5S)-5-(hydroxymethyl)-4-(4-nitroimidazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,5S)-5-(hydroxymethyl)-4-(4-nitroimidazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 337.29 g/mol, XLogP of -0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-5-(hydroxymethyl)-4-(4-nitroimidazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 21145659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).