1-[4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione

C9H10IN5O5 — CID 170453432

IUPAC1-[4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
SMILES[N-]=[N+]=NC1C(CO)OC(n2cc(I)c(=O)[nH]c2=O)C1O
InChIInChI=1S/C9H10IN5O5/c10-3-1-15(9(19)12-7(3)18)8-6(17)5(13-14-11)4(2-16)20-8/h1,4-6,8,16-17H,2H2,(H,12,18,19)
InChIKeyVSZBJBKLFZODID-UHFFFAOYSA-N
MW395.11 g/mol
LogP-0.93
Rot. Bonds3

About 1-[4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione

1-[4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione (PubChem CID 170453432) has the molecular formula C9H10IN5O5 and a molecular weight of 395.11 g/mol. Its IUPAC name is 1-[4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
PubChem CID170453432
Molecular FormulaC9H10IN5O5
Molecular Weight395.11 g/mol
Exact Mass394.97
IUPAC Name1-[4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
SMILES[N-]=[N+]=NC1C(CO)OC(n2cc(I)c(=O)[nH]c2=O)C1O
InChIInChI=1S/C9H10IN5O5/c10-3-1-15(9(19)12-7(3)18)8-6(17)5(13-14-11)4(2-16)20-8/h1,4-6,8,16-17H,2H2,(H,12,18,19)
InChIKeyVSZBJBKLFZODID-UHFFFAOYSA-N
XLogP-0.93
TPSA153.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.11
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 3111839
1-[(2R,3R,4S,5S)-4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7074855
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 3001487
1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 46876101
1-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 90445101
1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 14351976
[(2R,4S,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 118039497
sodium (2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-olate
CID 175677153
1-[(2S,3S,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 92531646
1-[(3aR,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-iodopyrimidine-2,4-dione
CID 54348719
1-[(2R,4S,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 3007133
1-[(2R,3S,4S,5R)-4-azido-5-(azidomethyl)-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 15755601

Frequently Asked Questions

What is the IUPAC name of 1-[4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione?
The IUPAC name of 1-[4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione (CID 170453432) is 1-[4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione?
The canonical SMILES for 1-[4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione is [N-]=[N+]=NC1C(CO)OC(n2cc(I)c(=O)[nH]c2=O)C1O.
What is the InChIKey of 1-[4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione?
The InChIKey is VSZBJBKLFZODID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10IN5O5/c10-3-1-15(9(19)12-7(3)18)8-6(17)5(13-14-11)4(2-16)20-8/h1,4-6,8,16-17H,2H2,(H,12,18,19).
What are the key properties of 1-[4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione?
1-[4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione has a molecular weight of 395.11 g/mol, XLogP of -0.93, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione is sourced from PubChem (CID 170453432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).