1-[(2R,4S,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione

C9H10IN5O4 — CID 3007133

IUPAC1-[(2R,4S,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
SMILES[N-]=[N+]=NC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C9H10IN5O4/c10-4-3-15(9(18)13-8(4)17)7-1-5(16)6(19-7)2-12-14-11/h3,5-7,16H,1-2H2,(H,13,17,18)/t5-,6+,7+/m0/s1
InChIKeyOPXZSYBBLPCQGG-RRKCRQDMSA-N
MW379.11 g/mol
LogP0.10
Rot. Bonds3

About 1-[(2R,4S,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione

1-[(2R,4S,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione (PubChem CID 3007133) has the molecular formula C9H10IN5O4 and a molecular weight of 379.11 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
PubChem CID3007133
Molecular FormulaC9H10IN5O4
Molecular Weight379.11 g/mol
Exact Mass378.98
IUPAC Name1-[(2R,4S,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
SMILES[N-]=[N+]=NC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C9H10IN5O4/c10-4-3-15(9(18)13-8(4)17)7-1-5(16)6(19-7)2-12-14-11/h3,5-7,16H,1-2H2,(H,13,17,18)/t5-,6+,7+/m0/s1
InChIKeyOPXZSYBBLPCQGG-RRKCRQDMSA-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-[5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione
CID 21148983
1-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 67785008
1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 14351976
1-[5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 118403474
[3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate
CID 23276080
1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 22895138
actinium;1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 59082571
[(2S,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid
CID 101145429
1-[(2R,4S,5R)-4-hydroxy-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 10075230
1-[(2R,5R)-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 70996457
1-[(2R,5R)-5-(azidomethyl)-4-chlorooxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione
CID 118413056
1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 14409067

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione (CID 3007133) is 1-[(2R,4S,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione is [N-]=[N+]=NC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)C[C@@H]1O.
What is the InChIKey of 1-[(2R,4S,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione?
The InChIKey is OPXZSYBBLPCQGG-RRKCRQDMSA-N. The full InChI is InChI=1S/C9H10IN5O4/c10-4-3-15(9(18)13-8(4)17)7-1-5(16)6(19-7)2-12-14-11/h3,5-7,16H,1-2H2,(H,13,17,18)/t5-,6+,7+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione?
1-[(2R,4S,5R)-5-(azidomethyl)-4-hydroxyoxolan-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-[(2R,4S,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione is sourced from PubChem (CID 3007133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).