1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione iodide

C18H30IN3O5 — CID 10005968

IUPAC1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione iodide
SMILESCc1cn([C@H]2C[C@H](OCC[N+]3(C)CCCCC3)[C@@H](CO)O2)c(=O)[nH]c1=O.[I-]
InChIInChI=1S/C18H29N3O5.HI/c1-13-11-20(18(24)19-17(13)23)16-10-14(15(12-22)26-16)25-9-8-21(2)6-4-3-5-7-21;/h11,14-16,22H,3-10,12H2,1-2H3;1H/t14-,15+,16+;/m0./s1
InChIKeyRFYPQVFYVXVOKP-FUQNERGOSA-N
MW495.36 g/mol
LogP-2.86
Rot. Bonds6

About 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione iodide

1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione iodide (PubChem CID 10005968) has the molecular formula C18H30IN3O5 and a molecular weight of 495.36 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione iodide.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione iodide
PubChem CID10005968
Molecular FormulaC18H30IN3O5
Molecular Weight495.36 g/mol
Exact Mass495.12
IUPAC Name1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione iodide
SMILESCc1cn([C@H]2C[C@H](OCC[N+]3(C)CCCCC3)[C@@H](CO)O2)c(=O)[nH]c1=O.[I-]
InChIInChI=1S/C18H29N3O5.HI/c1-13-11-20(18(24)19-17(13)23)16-10-14(15(12-22)26-16)25-9-8-21(2)6-4-3-5-7-21;/h11,14-16,22H,3-10,12H2,1-2H3;1H/t14-,15+,16+;/m0./s1
InChIKeyRFYPQVFYVXVOKP-FUQNERGOSA-N
XLogP-2.86
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.36
LogP ≤ 5-2.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10005969
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175775727
3-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile
CID 69164526
1-[(2S,4S,5S)-4-(3-fluoropropoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 25032417
1-[(2R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 58059985
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 5463
3-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropyl-trimethylazanium
CID 10457362
1-[(2R,4S,5R)-4-hydroxy-5-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 100978051
1-[(2R,4S,5R)-4-(ethylsulfanylmethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 167320681
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
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
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione iodide?
The IUPAC name of 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione iodide (CID 10005968) is 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione iodide.
What is the SMILES notation for 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione iodide?
The canonical SMILES for 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione iodide is Cc1cn([C@H]2C[C@H](OCC[N+]3(C)CCCCC3)[C@@H](CO)O2)c(=O)[nH]c1=O.[I-].
What is the InChIKey of 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione iodide?
The InChIKey is RFYPQVFYVXVOKP-FUQNERGOSA-N. The full InChI is InChI=1S/C18H29N3O5.HI/c1-13-11-20(18(24)19-17(13)23)16-10-14(15(12-22)26-16)25-9-8-21(2)6-4-3-5-7-21;/h11,14-16,22H,3-10,12H2,1-2H3;1H/t14-,15+,16+;/m0./s1.
What are the key properties of 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione iodide?
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione iodide has a molecular weight of 495.36 g/mol, XLogP of -2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione iodide is sourced from PubChem (CID 10005968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).