1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(2R)-3-iodo-2-methoxypropyl]pyrimidine-2,4-dione

C13H19IN2O7 — CID 89080733

IUPAC1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(2R)-3-iodo-2-methoxypropyl]pyrimidine-2,4-dione
SMILESCO[C@@H](CI)Cc1cn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C13H19IN2O7/c1-22-7(3-14)2-6-4-16(13(21)15-11(6)20)12-10(19)9(18)8(5-17)23-12/h4,7-10,12,17-19H,2-3,5H2,1H3,(H,15,20,21)/t7-,8-,9?,10+,12-/m1/s1
InChIKeyAUPMEXOQJBTOOE-KUFGCQGHSA-N
MW442.21 g/mol
LogP-1.86
Rot. Bonds6

About 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(2R)-3-iodo-2-methoxypropyl]pyrimidine-2,4-dione

1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(2R)-3-iodo-2-methoxypropyl]pyrimidine-2,4-dione (PubChem CID 89080733) has the molecular formula C13H19IN2O7 and a molecular weight of 442.21 g/mol. Its IUPAC name is 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(2R)-3-iodo-2-methoxypropyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(2R)-3-iodo-2-methoxypropyl]pyrimidine-2,4-dione
PubChem CID89080733
Molecular FormulaC13H19IN2O7
Molecular Weight442.21 g/mol
Exact Mass442.02
IUPAC Name1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(2R)-3-iodo-2-methoxypropyl]pyrimidine-2,4-dione
SMILESCO[C@@H](CI)Cc1cn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C13H19IN2O7/c1-22-7(3-14)2-6-4-16(13(21)15-11(6)20)12-10(19)9(18)8(5-17)23-12/h4,7-10,12,17-19H,2-3,5H2,1H3,(H,15,20,21)/t7-,8-,9?,10+,12-/m1/s1
InChIKeyAUPMEXOQJBTOOE-KUFGCQGHSA-N
XLogP-1.86
TPSA134.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.21
LogP ≤ 5-1.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodo-1-methoxyethyl)pyrimidine-2,4-dione
CID 46876830
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-oxopropyl)pyrimidine-2,4-dione
CID 57450617
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-(2-hydroxyethyl)pyrimidine-2,4-dione
CID 57210215
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylpyrimidine-2,4-dione
CID 57263964
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 46876101
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 3001487
5-ethyl-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]pyrimidine-2,4-dione
CID 67458604
5-methyl-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7300708

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(2R)-3-iodo-2-methoxypropyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(2R)-3-iodo-2-methoxypropyl]pyrimidine-2,4-dione (CID 89080733) is 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(2R)-3-iodo-2-methoxypropyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(2R)-3-iodo-2-methoxypropyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(2R)-3-iodo-2-methoxypropyl]pyrimidine-2,4-dione is CO[C@@H](CI)Cc1cn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(2R)-3-iodo-2-methoxypropyl]pyrimidine-2,4-dione?
The InChIKey is AUPMEXOQJBTOOE-KUFGCQGHSA-N. The full InChI is InChI=1S/C13H19IN2O7/c1-22-7(3-14)2-6-4-16(13(21)15-11(6)20)12-10(19)9(18)8(5-17)23-12/h4,7-10,12,17-19H,2-3,5H2,1H3,(H,15,20,21)/t7-,8-,9?,10+,12-/m1/s1.
What are the key properties of 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(2R)-3-iodo-2-methoxypropyl]pyrimidine-2,4-dione?
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(2R)-3-iodo-2-methoxypropyl]pyrimidine-2,4-dione has a molecular weight of 442.21 g/mol, XLogP of -1.86, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(2R)-3-iodo-2-methoxypropyl]pyrimidine-2,4-dione is sourced from PubChem (CID 89080733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).