1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione

C12H15IN2O4 — CID 6479189

IUPAC1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2C[C@H](CO)[C@@H](O)C2)cc1/C=C/I
InChIInChI=1S/C12H15IN2O4/c13-2-1-7-5-15(12(19)14-11(7)18)9-3-8(6-16)10(17)4-9/h1-2,5,8-10,16-17H,3-4,6H2,(H,14,18,19)/b2-1+/t8-,9-,10+/m1/s1
InChIKeyIVPBYJXSUIEMOB-CTNBOOGPSA-N
MW378.17 g/mol
LogP0.25
Rot. Bonds3

About 1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione

1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione (PubChem CID 6479189) has the molecular formula C12H15IN2O4 and a molecular weight of 378.17 g/mol. Its IUPAC name is 1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione
PubChem CID6479189
Molecular FormulaC12H15IN2O4
Molecular Weight378.17 g/mol
Exact Mass378.01
IUPAC Name1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2C[C@H](CO)[C@@H](O)C2)cc1/C=C/I
InChIInChI=1S/C12H15IN2O4/c13-2-1-7-5-15(12(19)14-11(7)18)9-3-8(6-16)10(17)4-9/h1-2,5,8-10,16-17H,3-4,6H2,(H,14,18,19)/b2-1+/t8-,9-,10+/m1/s1
InChIKeyIVPBYJXSUIEMOB-CTNBOOGPSA-N
XLogP0.25
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.17
LogP ≤ 50.25
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

5-ethenyl-1-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 68634145
methyl (E)-3-[1-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate
CID 14410821
1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione
CID 18651556
5-ethynyl-1-[(1R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 5270497
5-ethynyl-1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 87523760
5-ethynyl-1-[(1S,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 18458152
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione
CID 87408718
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]-5-(2-iodoethenyl)pyrimidine-2,4-dione
CID 91411905
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione
CID 6449933
1-[3-amino-4-(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 14097531
1-[(1R,3S,4S)-3-amino-4-(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 14097532
5-[(E)-2-bromoethenyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57449483

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione (CID 6479189) is 1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@@H]2C[C@H](CO)[C@@H](O)C2)cc1/C=C/I.
What is the InChIKey of 1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione?
The InChIKey is IVPBYJXSUIEMOB-CTNBOOGPSA-N. The full InChI is InChI=1S/C12H15IN2O4/c13-2-1-7-5-15(12(19)14-11(7)18)9-3-8(6-16)10(17)4-9/h1-2,5,8-10,16-17H,3-4,6H2,(H,14,18,19)/b2-1+/t8-,9-,10+/m1/s1.
What are the key properties of 1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione?
1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione has a molecular weight of 378.17 g/mol, XLogP of 0.25, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 6479189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).