1-[(2R,4S,5R)-4-hydroxy-5-[3-(1H-imidazol-5-yl)propoxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C16H22N4O5 — CID 54021172

IUPAC1-[(2R,4S,5R)-4-hydroxy-5-[3-(1H-imidazol-5-yl)propoxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](COCCCc3cnc[nH]3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C16H22N4O5/c1-10-7-20(16(23)19-15(10)22)14-5-12(21)13(25-14)8-24-4-2-3-11-6-17-9-18-11/h6-7,9,12-14,21H,2-5,8H2,1H3,(H,17,18)(H,19,22,23)/t12-,13+,14+/m0/s1
InChIKeyKZACXMHQQNAANV-BFHYXJOUSA-N
MW350.38 g/mol
LogP-0.13
Rot. Bonds7

About 1-[(2R,4S,5R)-4-hydroxy-5-[3-(1H-imidazol-5-yl)propoxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-4-hydroxy-5-[3-(1H-imidazol-5-yl)propoxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 54021172) has the molecular formula C16H22N4O5 and a molecular weight of 350.38 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-[3-(1H-imidazol-5-yl)propoxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-hydroxy-5-[3-(1H-imidazol-5-yl)propoxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID54021172
Molecular FormulaC16H22N4O5
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Name1-[(2R,4S,5R)-4-hydroxy-5-[3-(1H-imidazol-5-yl)propoxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](COCCCc3cnc[nH]3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C16H22N4O5/c1-10-7-20(16(23)19-15(10)22)14-5-12(21)13(25-14)8-24-4-2-3-11-6-17-9-18-11/h6-7,9,12-14,21H,2-5,8H2,1H3,(H,17,18)(H,19,22,23)/t12-,13+,14+/m0/s1
InChIKeyKZACXMHQQNAANV-BFHYXJOUSA-N
XLogP-0.13
TPSA122.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-(pentadecoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102464292
1-[(2S,4R,5S)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90702057
1-[(4S,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68952088
1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 557070
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14188749
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
1-[(2R,5R)-5-[[butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67779995
CID 18531019
CID 18531019
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-[3-(1H-imidazol-5-yl)propoxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-[3-(1H-imidazol-5-yl)propoxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 54021172) is 1-[(2R,4S,5R)-4-hydroxy-5-[3-(1H-imidazol-5-yl)propoxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-[3-(1H-imidazol-5-yl)propoxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-[3-(1H-imidazol-5-yl)propoxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](O)[C@@H](COCCCc3cnc[nH]3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-[3-(1H-imidazol-5-yl)propoxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is KZACXMHQQNAANV-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H22N4O5/c1-10-7-20(16(23)19-15(10)22)14-5-12(21)13(25-14)8-24-4-2-3-11-6-17-9-18-11/h6-7,9,12-14,21H,2-5,8H2,1H3,(H,17,18)(H,19,22,23)/t12-,13+,14+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-[3-(1H-imidazol-5-yl)propoxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-hydroxy-5-[3-(1H-imidazol-5-yl)propoxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 350.38 g/mol, XLogP of -0.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-hydroxy-5-[3-(1H-imidazol-5-yl)propoxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 54021172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).