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

C9H10IN5O4 — CID 14351976

IUPAC1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
SMILES[N-]=[N+]=NC1CC(n2cc(I)c(=O)[nH]c2=O)OC1CO
InChIInChI=1S/C9H10IN5O4/c10-4-2-15(9(18)12-8(4)17)7-1-5(13-14-11)6(3-16)19-7/h2,5-7,16H,1,3H2,(H,12,17,18)
InChIKeyRKFULXUNGOGTPS-UHFFFAOYSA-N
MW379.11 g/mol
LogP0.10
Rot. Bonds3

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

1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione (PubChem CID 14351976) has the molecular formula C9H10IN5O4 and a molecular weight of 379.11 g/mol. Its IUPAC name is 1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
PubChem CID14351976
Molecular FormulaC9H10IN5O4
Molecular Weight379.11 g/mol
Exact Mass378.98
IUPAC Name1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
SMILES[N-]=[N+]=NC1CC(n2cc(I)c(=O)[nH]c2=O)OC1CO
InChIInChI=1S/C9H10IN5O4/c10-4-2-15(9(18)12-8(4)17)7-1-5(13-14-11)6(3-16)19-7/h2,5-7,16H,1,3H2,(H,12,17,18)
InChIKeyRKFULXUNGOGTPS-UHFFFAOYSA-N
XLogP0.10
TPSA133.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.11
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745
5-azido-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10424498
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(di(18F)fluoromethyl)pyrimidine-2,4-dione
CID 11998506
1-[(2R,4R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(trideuteriomethyl)pyrimidine-2,4-dione
CID 46780519
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;2,4,6,8,9,10-hexaoxa-1,3,5,7-tetrarsatricyclo[3.3.1.13,7]decane
CID 53239239
1-[(2R,4S,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 3007133
1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-hexylpyrimidine-2,4-dione
CID 169493538
1-[(2S,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-hexylpyrimidine-2,4-dione
CID 11724619
1-[(2R,5R)-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 70996457
1-[4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 170453432
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(dodecoxymethyl)pyrimidine-2,4-dione
CID 71771009
1-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 67785008

Frequently Asked Questions

What is the IUPAC name of 1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione?
The IUPAC name of 1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione (CID 14351976) is 1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione?
The canonical SMILES for 1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione is [N-]=[N+]=NC1CC(n2cc(I)c(=O)[nH]c2=O)OC1CO.
What is the InChIKey of 1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione?
The InChIKey is RKFULXUNGOGTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10IN5O4/c10-4-2-15(9(18)12-8(4)17)7-1-5(13-14-11)6(3-16)19-7/h2,5-7,16H,1,3H2,(H,12,17,18).
What are the key properties of 1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione?
1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione has a molecular weight of 379.11 g/mol, XLogP of 0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione is sourced from PubChem (CID 14351976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).