1-(3,4-dihydroxybutyl)-5-iodopyrimidine-2,4-dione

C8H11IN2O4 — CID 58979936

IUPAC1-(3,4-dihydroxybutyl)-5-iodopyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCC(O)CO)cc1I
InChIInChI=1S/C8H11IN2O4/c9-6-3-11(2-1-5(13)4-12)8(15)10-7(6)14/h3,5,12-13H,1-2,4H2,(H,10,14,15)
InChIKeyWIKAAIRZFYKYFC-UHFFFAOYSA-N
MW326.09 g/mol
LogP-1.12
Rot. Bonds4

About 1-(3,4-dihydroxybutyl)-5-iodopyrimidine-2,4-dione

1-(3,4-dihydroxybutyl)-5-iodopyrimidine-2,4-dione (PubChem CID 58979936) has the molecular formula C8H11IN2O4 and a molecular weight of 326.09 g/mol. Its IUPAC name is 1-(3,4-dihydroxybutyl)-5-iodopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(3,4-dihydroxybutyl)-5-iodopyrimidine-2,4-dione
PubChem CID58979936
Molecular FormulaC8H11IN2O4
Molecular Weight326.09 g/mol
Exact Mass325.98
IUPAC Name1-(3,4-dihydroxybutyl)-5-iodopyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCC(O)CO)cc1I
InChIInChI=1S/C8H11IN2O4/c9-6-3-11(2-1-5(13)4-12)8(15)10-7(6)14/h3,5,12-13H,1-2,4H2,(H,10,14,15)
InChIKeyWIKAAIRZFYKYFC-UHFFFAOYSA-N
XLogP-1.12
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.09
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2',5'-Dideoxy-5-iodouridine
CID 22895138
Iodacyclur
CID 16729174
2R,3s-1-[[1,3-Dihydroxy-4-fluoro-2-butoxy]methyl]-5-iodouracil
CID 617215
1-[(S)-3,4-Dihydroxybutyl]uracil
CID 12486303
1-[(2R,3R)-2,3,4-Trihydroxybutyl]uracil
CID 15957694
1-[(2RS,3SR)-2,3,4-Trihydroxybutyl]uracil
CID 15957695
1-(2,3,4-Trihydroxybutyl)pyrimidine-2,4-dione
CID 20847390
1-[(2S,3R)-2,3,4-trihydroxybutyl]pyrimidine-2,4-dione
CID 90674754
5-Fluoro-1-(4-hydroxy-3-methoxybutyl)pyrimidine-2,4-dione
CID 155718727
1-(2-Hydroxy-3-methoxypropyl)-5-iodopyrimidine-2,4-dione
CID 134857115
1-[[(2R,3R)-4-fluoro-1,3-dihydroxybutan-2-yl]oxymethyl]-5-iodopyrimidine-2,4-dione
CID 101835735
1,3-Bis(2,3-dihydroxypropyl)-5-iodopyrimidine-2,4-dione
CID 342711

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxybutyl)-5-iodopyrimidine-2,4-dione?
The IUPAC name of 1-(3,4-dihydroxybutyl)-5-iodopyrimidine-2,4-dione (CID 58979936) is 1-(3,4-dihydroxybutyl)-5-iodopyrimidine-2,4-dione.
What is the SMILES notation for 1-(3,4-dihydroxybutyl)-5-iodopyrimidine-2,4-dione?
The canonical SMILES for 1-(3,4-dihydroxybutyl)-5-iodopyrimidine-2,4-dione is O=c1[nH]c(=O)n(CCC(O)CO)cc1I.
What is the InChIKey of 1-(3,4-dihydroxybutyl)-5-iodopyrimidine-2,4-dione?
The InChIKey is WIKAAIRZFYKYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2O4/c9-6-3-11(2-1-5(13)4-12)8(15)10-7(6)14/h3,5,12-13H,1-2,4H2,(H,10,14,15).
What are the key properties of 1-(3,4-dihydroxybutyl)-5-iodopyrimidine-2,4-dione?
1-(3,4-dihydroxybutyl)-5-iodopyrimidine-2,4-dione has a molecular weight of 326.09 g/mol, XLogP of -1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxybutyl)-5-iodopyrimidine-2,4-dione is sourced from PubChem (CID 58979936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).