1-[6-(hydroxymethyl)-1,4-oxathian-3-yl]-5-iodopyrimidine-2,4-dione

C9H11IN2O4S — CID 70292582

IUPAC1-[6-(hydroxymethyl)-1,4-oxathian-3-yl]-5-iodopyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2COC(CO)CS2)cc1I
InChIInChI=1S/C9H11IN2O4S/c10-6-1-12(9(15)11-8(6)14)7-3-16-5(2-13)4-17-7/h1,5,7,13H,2-4H2,(H,11,14,15)
InChIKeyYAKSQCKHFGMPGB-UHFFFAOYSA-N
MW370.17 g/mol
LogP-0.24
Rot. Bonds2

About 1-[6-(hydroxymethyl)-1,4-oxathian-3-yl]-5-iodopyrimidine-2,4-dione

1-[6-(hydroxymethyl)-1,4-oxathian-3-yl]-5-iodopyrimidine-2,4-dione (PubChem CID 70292582) has the molecular formula C9H11IN2O4S and a molecular weight of 370.17 g/mol. Its IUPAC name is 1-[6-(hydroxymethyl)-1,4-oxathian-3-yl]-5-iodopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[6-(hydroxymethyl)-1,4-oxathian-3-yl]-5-iodopyrimidine-2,4-dione
PubChem CID70292582
Molecular FormulaC9H11IN2O4S
Molecular Weight370.17 g/mol
Exact Mass369.95
IUPAC Name1-[6-(hydroxymethyl)-1,4-oxathian-3-yl]-5-iodopyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2COC(CO)CS2)cc1I
InChIInChI=1S/C9H11IN2O4S/c10-6-1-12(9(15)11-8(6)14)7-3-16-5(2-13)4-17-7/h1,5,7,13H,2-4H2,(H,11,14,15)
InChIKeyYAKSQCKHFGMPGB-UHFFFAOYSA-N
XLogP-0.24
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.17
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 101108224
1-[2-hydroxy-4,5-bis(hydroxymethyl)cyclohexyl]-5-iodopyrimidine-2,4-dione
CID 18950462
1-[4-fluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-5-iodopyrimidine-2,4-dione
CID 67045394
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 3001487
1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 46876101
1-[(2R,5R)-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 70996457
1-[(1R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-5-iodopyrimidine-2,4-dione
CID 155579064
5-iodo-1-[(1S,4R,5S)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 70453049
1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 22895138
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] nitrate
CID 10092318
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 135073327
1-[5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 118403474

Frequently Asked Questions

What is the IUPAC name of 1-[6-(hydroxymethyl)-1,4-oxathian-3-yl]-5-iodopyrimidine-2,4-dione?
The IUPAC name of 1-[6-(hydroxymethyl)-1,4-oxathian-3-yl]-5-iodopyrimidine-2,4-dione (CID 70292582) is 1-[6-(hydroxymethyl)-1,4-oxathian-3-yl]-5-iodopyrimidine-2,4-dione.
What is the SMILES notation for 1-[6-(hydroxymethyl)-1,4-oxathian-3-yl]-5-iodopyrimidine-2,4-dione?
The canonical SMILES for 1-[6-(hydroxymethyl)-1,4-oxathian-3-yl]-5-iodopyrimidine-2,4-dione is O=c1[nH]c(=O)n(C2COC(CO)CS2)cc1I.
What is the InChIKey of 1-[6-(hydroxymethyl)-1,4-oxathian-3-yl]-5-iodopyrimidine-2,4-dione?
The InChIKey is YAKSQCKHFGMPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2O4S/c10-6-1-12(9(15)11-8(6)14)7-3-16-5(2-13)4-17-7/h1,5,7,13H,2-4H2,(H,11,14,15).
What are the key properties of 1-[6-(hydroxymethyl)-1,4-oxathian-3-yl]-5-iodopyrimidine-2,4-dione?
1-[6-(hydroxymethyl)-1,4-oxathian-3-yl]-5-iodopyrimidine-2,4-dione has a molecular weight of 370.17 g/mol, XLogP of -0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(hydroxymethyl)-1,4-oxathian-3-yl]-5-iodopyrimidine-2,4-dione is sourced from PubChem (CID 70292582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).