3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-iodoprop-2-enenitrile

C12H12IN3O4 — CID 507025

IUPAC3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-iodoprop-2-enenitrile
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](C=C(I)C#N)O2)c(=O)[nH]c1=O
InChIInChI=1S/C12H12IN3O4/c1-6-5-16(12(19)15-11(6)18)10-3-8(17)9(20-10)2-7(13)4-14/h2,5,8-10,17H,3H2,1H3,(H,15,18,19)/t8-,9+,10+/m0/s1
InChIKeyYGJNQTOYAHXTQD-IVZWLZJFSA-N
MW389.15 g/mol
LogP0.34
Rot. Bonds2

About 3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-iodoprop-2-enenitrile

3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-iodoprop-2-enenitrile (PubChem CID 507025) has the molecular formula C12H12IN3O4 and a molecular weight of 389.15 g/mol. Its IUPAC name is 3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-iodoprop-2-enenitrile.

Molecular Properties

Compound Name3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-iodoprop-2-enenitrile
PubChem CID507025
Molecular FormulaC12H12IN3O4
Molecular Weight389.15 g/mol
Exact Mass388.99
IUPAC Name3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-iodoprop-2-enenitrile
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](C=C(I)C#N)O2)c(=O)[nH]c1=O
InChIInChI=1S/C12H12IN3O4/c1-6-5-16(12(19)15-11(6)18)10-3-8(17)9(20-10)2-7(13)4-14/h2,5,8-10,17H,3H2,1H3,(H,15,18,19)/t8-,9+,10+/m0/s1
InChIKeyYGJNQTOYAHXTQD-IVZWLZJFSA-N
XLogP0.34
TPSA108.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.15
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5S)-4-hydroxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 1277936
(2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
CID 170212817
1-[(1S,3R)-6-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]-5-methylpyrimidine-2,4-dione
CID 139505571
1-[(2R,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57079111
[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylazanium
CID 7272008
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
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-[(E)-3-oxo-3-phenylprop-1-enyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11046124
1-[(2R,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175678261
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
1-[(2R,4S,5S)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7272011
CID 67823393
CID 67823393

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-iodoprop-2-enenitrile?
The IUPAC name of 3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-iodoprop-2-enenitrile (CID 507025) is 3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-iodoprop-2-enenitrile.
What is the SMILES notation for 3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-iodoprop-2-enenitrile?
The canonical SMILES for 3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-iodoprop-2-enenitrile is Cc1cn([C@H]2C[C@H](O)[C@@H](C=C(I)C#N)O2)c(=O)[nH]c1=O.
What is the InChIKey of 3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-iodoprop-2-enenitrile?
The InChIKey is YGJNQTOYAHXTQD-IVZWLZJFSA-N. The full InChI is InChI=1S/C12H12IN3O4/c1-6-5-16(12(19)15-11(6)18)10-3-8(17)9(20-10)2-7(13)4-14/h2,5,8-10,17H,3H2,1H3,(H,15,18,19)/t8-,9+,10+/m0/s1.
What are the key properties of 3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-iodoprop-2-enenitrile?
3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-iodoprop-2-enenitrile has a molecular weight of 389.15 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-iodoprop-2-enenitrile is sourced from PubChem (CID 507025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).