1-[2-hydroxy-4,5-bis(hydroxymethyl)cyclohexyl]-5-iodopyrimidine-2,4-dione

C12H17IN2O5 — CID 18950462

IUPAC1-[2-hydroxy-4,5-bis(hydroxymethyl)cyclohexyl]-5-iodopyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2CC(CO)C(CO)CC2O)cc1I
InChIInChI=1S/C12H17IN2O5/c13-8-3-15(12(20)14-11(8)19)9-1-6(4-16)7(5-17)2-10(9)18/h3,6-7,9-10,16-18H,1-2,4-5H2,(H,14,19,20)
InChIKeyOGSIUYLLQWUXLR-UHFFFAOYSA-N
MW396.18 g/mol
LogP-0.95
Rot. Bonds3

About 1-[2-hydroxy-4,5-bis(hydroxymethyl)cyclohexyl]-5-iodopyrimidine-2,4-dione

1-[2-hydroxy-4,5-bis(hydroxymethyl)cyclohexyl]-5-iodopyrimidine-2,4-dione (PubChem CID 18950462) has the molecular formula C12H17IN2O5 and a molecular weight of 396.18 g/mol. Its IUPAC name is 1-[2-hydroxy-4,5-bis(hydroxymethyl)cyclohexyl]-5-iodopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-hydroxy-4,5-bis(hydroxymethyl)cyclohexyl]-5-iodopyrimidine-2,4-dione
PubChem CID18950462
Molecular FormulaC12H17IN2O5
Molecular Weight396.18 g/mol
Exact Mass396.02
IUPAC Name1-[2-hydroxy-4,5-bis(hydroxymethyl)cyclohexyl]-5-iodopyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2CC(CO)C(CO)CC2O)cc1I
InChIInChI=1S/C12H17IN2O5/c13-8-3-15(12(20)14-11(8)19)9-1-6(4-16)7(5-17)2-10(9)18/h3,6-7,9-10,16-18H,1-2,4-5H2,(H,14,19,20)
InChIKeyOGSIUYLLQWUXLR-UHFFFAOYSA-N
XLogP-0.95
TPSA115.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.18
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-5-iodopyrimidine-2,4-dione
CID 155579064
1-[(4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 101108224
1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-5-iodopyrimidine-2,4-dione
CID 10406438
1-[4-fluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-5-iodopyrimidine-2,4-dione
CID 67045394
1-[(1R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 6400287
5-iodo-1-[(1S,4R,5S)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 70453049
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)-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
1-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 67785008
1-[(1R,2R,4R,5S)-4-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102420692

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4,5-bis(hydroxymethyl)cyclohexyl]-5-iodopyrimidine-2,4-dione?
The IUPAC name of 1-[2-hydroxy-4,5-bis(hydroxymethyl)cyclohexyl]-5-iodopyrimidine-2,4-dione (CID 18950462) is 1-[2-hydroxy-4,5-bis(hydroxymethyl)cyclohexyl]-5-iodopyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-hydroxy-4,5-bis(hydroxymethyl)cyclohexyl]-5-iodopyrimidine-2,4-dione?
The canonical SMILES for 1-[2-hydroxy-4,5-bis(hydroxymethyl)cyclohexyl]-5-iodopyrimidine-2,4-dione is O=c1[nH]c(=O)n(C2CC(CO)C(CO)CC2O)cc1I.
What is the InChIKey of 1-[2-hydroxy-4,5-bis(hydroxymethyl)cyclohexyl]-5-iodopyrimidine-2,4-dione?
The InChIKey is OGSIUYLLQWUXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O5/c13-8-3-15(12(20)14-11(8)19)9-1-6(4-16)7(5-17)2-10(9)18/h3,6-7,9-10,16-18H,1-2,4-5H2,(H,14,19,20).
What are the key properties of 1-[2-hydroxy-4,5-bis(hydroxymethyl)cyclohexyl]-5-iodopyrimidine-2,4-dione?
1-[2-hydroxy-4,5-bis(hydroxymethyl)cyclohexyl]-5-iodopyrimidine-2,4-dione has a molecular weight of 396.18 g/mol, XLogP of -0.95, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4,5-bis(hydroxymethyl)cyclohexyl]-5-iodopyrimidine-2,4-dione is sourced from PubChem (CID 18950462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).