1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-5-propylpyrimidine-2,4-dione

C12H17IN2O5 — CID 67460857

IUPAC1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-5-propylpyrimidine-2,4-dione
SMILESCCCc1cn([C@H]2O[C@@H](CO)C(I)C2O)c(=O)[nH]c1=O
InChIInChI=1S/C12H17IN2O5/c1-2-3-6-4-15(12(19)14-10(6)18)11-9(17)8(13)7(5-16)20-11/h4,7-9,11,16-17H,2-3,5H2,1H3,(H,14,18,19)/t7-,8?,9?,11-/m0/s1
InChIKeyBBWXVBKCCOXZER-XVLZHWOZSA-N
MW396.18 g/mol
LogP-0.46
Rot. Bonds4

About 1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-5-propylpyrimidine-2,4-dione

1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-5-propylpyrimidine-2,4-dione (PubChem CID 67460857) has the molecular formula C12H17IN2O5 and a molecular weight of 396.18 g/mol. Its IUPAC name is 1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-5-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-5-propylpyrimidine-2,4-dione
PubChem CID67460857
Molecular FormulaC12H17IN2O5
Molecular Weight396.18 g/mol
Exact Mass396.02
IUPAC Name1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-5-propylpyrimidine-2,4-dione
SMILESCCCc1cn([C@H]2O[C@@H](CO)C(I)C2O)c(=O)[nH]c1=O
InChIInChI=1S/C12H17IN2O5/c1-2-3-6-4-15(12(19)14-10(6)18)11-9(17)8(13)7(5-16)20-11/h4,7-9,11,16-17H,2-3,5H2,1H3,(H,14,18,19)/t7-,8?,9?,11-/m0/s1
InChIKeyBBWXVBKCCOXZER-XVLZHWOZSA-N
XLogP-0.46
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.18
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanal
CID 91323802
5-ethyl-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]pyrimidine-2,4-dione
CID 67458604
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-hydroxyethyl)pyrimidine-2,4-dione
CID 57210215
1-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione
CID 67463877
5-ethenyl-1-[(2R,3S,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione
CID 67461160
5-ethynyl-1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione
CID 87409650
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-oxobutyl)pyrimidine-2,4-dione
CID 59207871
1-[(2R,3S,4R,5R)-4-bromo-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidine-2,4-dione
CID 67463464
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-oxopropyl)pyrimidine-2,4-dione
CID 57450617
5-but-3-enyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21456101
2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
CID 57091267
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-2-enylpyrimidine-2,4-dione
CID 57260320

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-5-propylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-5-propylpyrimidine-2,4-dione (CID 67460857) is 1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-5-propylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-5-propylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-5-propylpyrimidine-2,4-dione is CCCc1cn([C@H]2O[C@@H](CO)C(I)C2O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-5-propylpyrimidine-2,4-dione?
The InChIKey is BBWXVBKCCOXZER-XVLZHWOZSA-N. The full InChI is InChI=1S/C12H17IN2O5/c1-2-3-6-4-15(12(19)14-10(6)18)11-9(17)8(13)7(5-16)20-11/h4,7-9,11,16-17H,2-3,5H2,1H3,(H,14,18,19)/t7-,8?,9?,11-/m0/s1.
What are the key properties of 1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-5-propylpyrimidine-2,4-dione?
1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-5-propylpyrimidine-2,4-dione has a molecular weight of 396.18 g/mol, XLogP of -0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-5-propylpyrimidine-2,4-dione is sourced from PubChem (CID 67460857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).