4-amino-1-[(2R,3S,4R,5S)-3-fluoro-4-hydroxy-5-(purin-7-ylsulfonylmethyl)oxolan-2-yl]-5-iodopyrimidin-2-one

C14H13FIN7O5S — CID 171581848

IUPAC4-amino-1-[(2R,3S,4R,5S)-3-fluoro-4-hydroxy-5-(purin-7-ylsulfonylmethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2O[C@H](CS(=O)(=O)n3cnc4ncncc43)[C@@H](O)[C@@H]2F)cc1I
InChIInChI=1S/C14H13FIN7O5S/c15-9-10(24)8(28-13(9)22-2-6(16)11(17)21-14(22)25)3-29(26,27)23-5-20-12-7(23)1-18-4-19-12/h1-2,4-5,8-10,13,24H,3H2,(H2,17,21,25)/t8-,9+,10-,13-/m1/s1
InChIKeyZEOMJQLRVFTUFQ-BSTOTGJRSA-N
MW537.27 g/mol
LogP-0.96
Rot. Bonds4

About 4-amino-1-[(2R,3S,4R,5S)-3-fluoro-4-hydroxy-5-(purin-7-ylsulfonylmethyl)oxolan-2-yl]-5-iodopyrimidin-2-one

4-amino-1-[(2R,3S,4R,5S)-3-fluoro-4-hydroxy-5-(purin-7-ylsulfonylmethyl)oxolan-2-yl]-5-iodopyrimidin-2-one (PubChem CID 171581848) has the molecular formula C14H13FIN7O5S and a molecular weight of 537.27 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4R,5S)-3-fluoro-4-hydroxy-5-(purin-7-ylsulfonylmethyl)oxolan-2-yl]-5-iodopyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,4R,5S)-3-fluoro-4-hydroxy-5-(purin-7-ylsulfonylmethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
PubChem CID171581848
Molecular FormulaC14H13FIN7O5S
Molecular Weight537.27 g/mol
Exact Mass536.97
IUPAC Name4-amino-1-[(2R,3S,4R,5S)-3-fluoro-4-hydroxy-5-(purin-7-ylsulfonylmethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2O[C@H](CS(=O)(=O)n3cnc4ncncc43)[C@@H](O)[C@@H]2F)cc1I
InChIInChI=1S/C14H13FIN7O5S/c15-9-10(24)8(28-13(9)22-2-6(16)11(17)21-14(22)25)3-29(26,27)23-5-20-12-7(23)1-18-4-19-12/h1-2,4-5,8-10,13,24H,3H2,(H2,17,21,25)/t8-,9+,10-,13-/m1/s1
InChIKeyZEOMJQLRVFTUFQ-BSTOTGJRSA-N
XLogP-0.96
TPSA168.11 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.27
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-5-iodopyrimidin-2-one
CID 515102
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
CID 14862335
[[5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 78178121
4-amino-5-fluoro-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23317943
4-amino-5-chloro-1-[(2S,3R,5S)-3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 25241175
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 66944209
4-amino-5-ethynyl-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 514805
4-amino-5-but-1-enyl-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 91349371
N-[1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]acetamide
CID 138375987
4-amino-1-[(2R,4R,5S)-5-(bromomethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one
CID 121487008
[(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 164929802
4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylic acid
CID 137347957

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4R,5S)-3-fluoro-4-hydroxy-5-(purin-7-ylsulfonylmethyl)oxolan-2-yl]-5-iodopyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3S,4R,5S)-3-fluoro-4-hydroxy-5-(purin-7-ylsulfonylmethyl)oxolan-2-yl]-5-iodopyrimidin-2-one (CID 171581848) is 4-amino-1-[(2R,3S,4R,5S)-3-fluoro-4-hydroxy-5-(purin-7-ylsulfonylmethyl)oxolan-2-yl]-5-iodopyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3S,4R,5S)-3-fluoro-4-hydroxy-5-(purin-7-ylsulfonylmethyl)oxolan-2-yl]-5-iodopyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3S,4R,5S)-3-fluoro-4-hydroxy-5-(purin-7-ylsulfonylmethyl)oxolan-2-yl]-5-iodopyrimidin-2-one is Nc1nc(=O)n([C@@H]2O[C@H](CS(=O)(=O)n3cnc4ncncc43)[C@@H](O)[C@@H]2F)cc1I.
What is the InChIKey of 4-amino-1-[(2R,3S,4R,5S)-3-fluoro-4-hydroxy-5-(purin-7-ylsulfonylmethyl)oxolan-2-yl]-5-iodopyrimidin-2-one?
The InChIKey is ZEOMJQLRVFTUFQ-BSTOTGJRSA-N. The full InChI is InChI=1S/C14H13FIN7O5S/c15-9-10(24)8(28-13(9)22-2-6(16)11(17)21-14(22)25)3-29(26,27)23-5-20-12-7(23)1-18-4-19-12/h1-2,4-5,8-10,13,24H,3H2,(H2,17,21,25)/t8-,9+,10-,13-/m1/s1.
What are the key properties of 4-amino-1-[(2R,3S,4R,5S)-3-fluoro-4-hydroxy-5-(purin-7-ylsulfonylmethyl)oxolan-2-yl]-5-iodopyrimidin-2-one?
4-amino-1-[(2R,3S,4R,5S)-3-fluoro-4-hydroxy-5-(purin-7-ylsulfonylmethyl)oxolan-2-yl]-5-iodopyrimidin-2-one has a molecular weight of 537.27 g/mol, XLogP of -0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,4R,5S)-3-fluoro-4-hydroxy-5-(purin-7-ylsulfonylmethyl)oxolan-2-yl]-5-iodopyrimidin-2-one is sourced from PubChem (CID 171581848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).