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

C13H14ClN5O6 — CID 21145662

IUPAC5-chloro-1-[(2R,5S)-5-(hydroxymethyl)-4-(2-methyl-4-nitroimidazol-1-yl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCc1nc([N+](=O)[O-])cn1C1C[C@H](n2cc(Cl)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C13H14ClN5O6/c1-6-15-10(19(23)24)4-17(6)8-2-11(25-9(8)5-20)18-3-7(14)12(21)16-13(18)22/h3-4,8-9,11,20H,2,5H2,1H3,(H,16,21,22)/t8?,9-,11-/m1/s1
InChIKeySVZJGTXQXLFMNW-HOGWDWRMSA-N
MW371.74 g/mol
LogP0.12
Rot. Bonds4

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

5-chloro-1-[(2R,5S)-5-(hydroxymethyl)-4-(2-methyl-4-nitroimidazol-1-yl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 21145662) has the molecular formula C13H14ClN5O6 and a molecular weight of 371.74 g/mol. Its IUPAC name is 5-chloro-1-[(2R,5S)-5-(hydroxymethyl)-4-(2-methyl-4-nitroimidazol-1-yl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-chloro-1-[(2R,5S)-5-(hydroxymethyl)-4-(2-methyl-4-nitroimidazol-1-yl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID21145662
Molecular FormulaC13H14ClN5O6
Molecular Weight371.74 g/mol
Exact Mass371.06
IUPAC Name5-chloro-1-[(2R,5S)-5-(hydroxymethyl)-4-(2-methyl-4-nitroimidazol-1-yl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCc1nc([N+](=O)[O-])cn1C1C[C@H](n2cc(Cl)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C13H14ClN5O6/c1-6-15-10(19(23)24)4-17(6)8-2-11(25-9(8)5-20)18-3-7(14)12(21)16-13(18)22/h3-4,8-9,11,20H,2,5H2,1H3,(H,16,21,22)/t8?,9-,11-/m1/s1
InChIKeySVZJGTXQXLFMNW-HOGWDWRMSA-N
XLogP0.12
TPSA145.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.74
LogP ≤ 50.12
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

1-[(2R,5S)-5-(hydroxymethyl)-4-(4-nitroimidazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21145659
1-[(2R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione
CID 121487278
1-[(2R,4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione
CID 14430116
5-chloro-1-[(2S,5S)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57172100
[(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
5-chloro-1-[(2R,4S,5R)-5-[deuterio(hydroxy)methyl]-4-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 121487302
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,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 125494510
1-[(2R,4S)-5-(hydroxymethyl)-4-(4-pyridin-2-yltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 46197453

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(2R,5S)-5-(hydroxymethyl)-4-(2-methyl-4-nitroimidazol-1-yl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-chloro-1-[(2R,5S)-5-(hydroxymethyl)-4-(2-methyl-4-nitroimidazol-1-yl)oxolan-2-yl]pyrimidine-2,4-dione (CID 21145662) is 5-chloro-1-[(2R,5S)-5-(hydroxymethyl)-4-(2-methyl-4-nitroimidazol-1-yl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-chloro-1-[(2R,5S)-5-(hydroxymethyl)-4-(2-methyl-4-nitroimidazol-1-yl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-chloro-1-[(2R,5S)-5-(hydroxymethyl)-4-(2-methyl-4-nitroimidazol-1-yl)oxolan-2-yl]pyrimidine-2,4-dione is Cc1nc([N+](=O)[O-])cn1C1C[C@H](n2cc(Cl)c(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of 5-chloro-1-[(2R,5S)-5-(hydroxymethyl)-4-(2-methyl-4-nitroimidazol-1-yl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is SVZJGTXQXLFMNW-HOGWDWRMSA-N. The full InChI is InChI=1S/C13H14ClN5O6/c1-6-15-10(19(23)24)4-17(6)8-2-11(25-9(8)5-20)18-3-7(14)12(21)16-13(18)22/h3-4,8-9,11,20H,2,5H2,1H3,(H,16,21,22)/t8?,9-,11-/m1/s1.
What are the key properties of 5-chloro-1-[(2R,5S)-5-(hydroxymethyl)-4-(2-methyl-4-nitroimidazol-1-yl)oxolan-2-yl]pyrimidine-2,4-dione?
5-chloro-1-[(2R,5S)-5-(hydroxymethyl)-4-(2-methyl-4-nitroimidazol-1-yl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 371.74 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(2R,5S)-5-(hydroxymethyl)-4-(2-methyl-4-nitroimidazol-1-yl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 21145662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).