2-hydroxy-3-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-5-iodo-1,2-dihydropyrimidin-6-one

C9H13IN2O5 — CID 155421361

IUPAC2-hydroxy-3-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-5-iodo-1,2-dihydropyrimidin-6-one
SMILESO=C1NC(O)N(C2COC(CO)C2O)C=C1I
InChIInChI=1S/C9H13IN2O5/c10-4-1-12(9(16)11-8(4)15)5-3-17-6(2-13)7(5)14/h1,5-7,9,13-14,16H,2-3H2,(H,11,15)
InChIKeyRGKYYXPGRJYWCD-UHFFFAOYSA-N
MW356.12 g/mol
LogP-1.91
Rot. Bonds2

About 2-hydroxy-3-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-5-iodo-1,2-dihydropyrimidin-6-one

2-hydroxy-3-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-5-iodo-1,2-dihydropyrimidin-6-one (PubChem CID 155421361) has the molecular formula C9H13IN2O5 and a molecular weight of 356.12 g/mol. Its IUPAC name is 2-hydroxy-3-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-5-iodo-1,2-dihydropyrimidin-6-one.

Molecular Properties

Compound Name2-hydroxy-3-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-5-iodo-1,2-dihydropyrimidin-6-one
PubChem CID155421361
Molecular FormulaC9H13IN2O5
Molecular Weight356.12 g/mol
Exact Mass355.99
IUPAC Name2-hydroxy-3-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-5-iodo-1,2-dihydropyrimidin-6-one
SMILESO=C1NC(O)N(C2COC(CO)C2O)C=C1I
InChIInChI=1S/C9H13IN2O5/c10-4-1-12(9(16)11-8(4)15)5-3-17-6(2-13)7(5)14/h1,5-7,9,13-14,16H,2-3H2,(H,11,15)
InChIKeyRGKYYXPGRJYWCD-UHFFFAOYSA-N
XLogP-1.91
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.12
LogP ≤ 5-1.91
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-[4-fluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-5-iodopyrimidine-2,4-dione
CID 67045394
5-fluoro-2-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-6-one
CID 163880469
2-hydroxy-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-6-one
CID 21036329
(2S,3R,4R,5R)-2-(hydroxymethyl)oxane-3,4,5-triol
CID 6102335
(3R,4R)-2-(hydroxymethyl)oxane-3,4,5-triol
CID 59922885
9-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one
CID 135489906
1-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1,2,4-triazole-3-carboxamide
CID 11629981
ethane;2-(hydroxymethyl)oxolane-3,4-diol
CID 168985261
1-[5,6-dihydroxy-7-(hydroxymethyl)oxepan-4-yl]-5-methyl-2-(oxomethylidene)pyrimidin-4-one
CID 176524375
(2R,3S,4S)-2-(hydroxymethyl)oxolane-3,4-diol;methanesulfonic acid
CID 173247961
(2R,3R,4R)-4-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 11425245
4,5-dihydroxy-6-(hydroxymethyl)oxan-3-one
CID 14299935

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-5-iodo-1,2-dihydropyrimidin-6-one?
The IUPAC name of 2-hydroxy-3-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-5-iodo-1,2-dihydropyrimidin-6-one (CID 155421361) is 2-hydroxy-3-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-5-iodo-1,2-dihydropyrimidin-6-one.
What is the SMILES notation for 2-hydroxy-3-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-5-iodo-1,2-dihydropyrimidin-6-one?
The canonical SMILES for 2-hydroxy-3-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-5-iodo-1,2-dihydropyrimidin-6-one is O=C1NC(O)N(C2COC(CO)C2O)C=C1I.
What is the InChIKey of 2-hydroxy-3-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-5-iodo-1,2-dihydropyrimidin-6-one?
The InChIKey is RGKYYXPGRJYWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2O5/c10-4-1-12(9(16)11-8(4)15)5-3-17-6(2-13)7(5)14/h1,5-7,9,13-14,16H,2-3H2,(H,11,15).
What are the key properties of 2-hydroxy-3-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-5-iodo-1,2-dihydropyrimidin-6-one?
2-hydroxy-3-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-5-iodo-1,2-dihydropyrimidin-6-one has a molecular weight of 356.12 g/mol, XLogP of -1.91, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-5-iodo-1,2-dihydropyrimidin-6-one is sourced from PubChem (CID 155421361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).