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

C13H15IN2O4 — CID 18651556

IUPAC1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione
SMILESC=C1[C@@H](CO)[C@H](O)C[C@H]1n1cc(/C=C/I)c(=O)[nH]c1=O
InChIInChI=1S/C13H15IN2O4/c1-7-9(6-17)11(18)4-10(7)16-5-8(2-3-14)12(19)15-13(16)20/h2-3,5,9-11,17-18H,1,4,6H2,(H,15,19,20)/b3-2+/t9-,10-,11-/m1/s1
InChIKeyPTNAJIJKJCOCJW-VYEHJAMSSA-N
MW390.18 g/mol
LogP0.41
Rot. Bonds3

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

1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione (PubChem CID 18651556) has the molecular formula C13H15IN2O4 and a molecular weight of 390.18 g/mol. Its IUPAC name is 1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione
PubChem CID18651556
Molecular FormulaC13H15IN2O4
Molecular Weight390.18 g/mol
Exact Mass390.01
IUPAC Name1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione
SMILESC=C1[C@@H](CO)[C@H](O)C[C@H]1n1cc(/C=C/I)c(=O)[nH]c1=O
InChIInChI=1S/C13H15IN2O4/c1-7-9(6-17)11(18)4-10(7)16-5-8(2-3-14)12(19)15-13(16)20/h2-3,5,9-11,17-18H,1,4,6H2,(H,15,19,20)/b3-2+/t9-,10-,11-/m1/s1
InChIKeyPTNAJIJKJCOCJW-VYEHJAMSSA-N
XLogP0.41
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.18
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione
CID 6479189
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
5-[(E)-2-bromoethenyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57449483
5-[(Z)-2-bromoethenyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6249422
5-ethenyl-1-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 68634145
3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid
CID 91043014
(E)-3-[1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid
CID 67462484
5-(2-bromoethenyl)-1-[(1R,4S,5R)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 88675020
5-(2-bromoethenyl)-1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 173088275
methyl (E)-3-[1-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate
CID 14410821

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione (CID 18651556) is 1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione is C=C1[C@@H](CO)[C@H](O)C[C@H]1n1cc(/C=C/I)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione?
The InChIKey is PTNAJIJKJCOCJW-VYEHJAMSSA-N. The full InChI is InChI=1S/C13H15IN2O4/c1-7-9(6-17)11(18)4-10(7)16-5-8(2-3-14)12(19)15-13(16)20/h2-3,5,9-11,17-18H,1,4,6H2,(H,15,19,20)/b3-2+/t9-,10-,11-/m1/s1.
What are the key properties of 1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione?
1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione has a molecular weight of 390.18 g/mol, XLogP of 0.41, 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)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 18651556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).