[(2R,3R,4S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] ethylsulfanylformate

C14H16FIN4O4S — CID 155745130

IUPAC[(2R,3R,4S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] ethylsulfanylformate
SMILESCCSC(=O)O[C@H]1[C@H](F)[C@H](n2cc(I)c3c(N)ncnc32)O[C@@H]1CO
InChIInChI=1S/C14H16FIN4O4S/c1-2-25-14(22)24-10-7(4-21)23-13(9(10)15)20-3-6(16)8-11(17)18-5-19-12(8)20/h3,5,7,9-10,13,21H,2,4H2,1H3,(H2,17,18,19)/t7-,9+,10-,13-/m1/s1
InChIKeyHUSSQNVNPMCVFG-ISCDUZKHSA-N
MW482.28 g/mol
LogP2.10
Rot. Bonds4

About [(2R,3R,4S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] ethylsulfanylformate

[(2R,3R,4S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] ethylsulfanylformate (PubChem CID 155745130) has the molecular formula C14H16FIN4O4S and a molecular weight of 482.28 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] ethylsulfanylformate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] ethylsulfanylformate
PubChem CID155745130
Molecular FormulaC14H16FIN4O4S
Molecular Weight482.28 g/mol
Exact Mass481.99
IUPAC Name[(2R,3R,4S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] ethylsulfanylformate
SMILESCCSC(=O)O[C@H]1[C@H](F)[C@H](n2cc(I)c3c(N)ncnc32)O[C@@H]1CO
InChIInChI=1S/C14H16FIN4O4S/c1-2-25-14(22)24-10-7(4-21)23-13(9(10)15)20-3-6(16)8-11(17)18-5-19-12(8)20/h3,5,7,9-10,13,21H,2,4H2,1H3,(H2,17,18,19)/t7-,9+,10-,13-/m1/s1
InChIKeyHUSSQNVNPMCVFG-ISCDUZKHSA-N
XLogP2.10
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.28
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] propan-2-yl carbonate
CID 163206353
[(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 164929801
[(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-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 512291
(2S,3R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154810042
propan-2-yl N-[7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]carbamate
CID 155745132
(2S,3R,4S,5R)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(aminomethyl)oxolane-3,4-diol
CID 53252934
(2R,3R,4S,5S)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(aminomethyl)oxolane-3,4-diol
CID 10949191
(2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 155745123
(2R,3R,4S,5R)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(azidomethyl)oxolane-3,4-diol
CID 10835751
N-[7-[(2R,3R,4R,5R)-4-(azidomethoxy)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide
CID 175677660
(2R,3R,4R,5R)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 86573713

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] ethylsulfanylformate?
The IUPAC name of [(2R,3R,4S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] ethylsulfanylformate (CID 155745130) is [(2R,3R,4S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] ethylsulfanylformate.
What is the SMILES notation for [(2R,3R,4S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] ethylsulfanylformate?
The canonical SMILES for [(2R,3R,4S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] ethylsulfanylformate is CCSC(=O)O[C@H]1[C@H](F)[C@H](n2cc(I)c3c(N)ncnc32)O[C@@H]1CO.
What is the InChIKey of [(2R,3R,4S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] ethylsulfanylformate?
The InChIKey is HUSSQNVNPMCVFG-ISCDUZKHSA-N. The full InChI is InChI=1S/C14H16FIN4O4S/c1-2-25-14(22)24-10-7(4-21)23-13(9(10)15)20-3-6(16)8-11(17)18-5-19-12(8)20/h3,5,7,9-10,13,21H,2,4H2,1H3,(H2,17,18,19)/t7-,9+,10-,13-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] ethylsulfanylformate?
[(2R,3R,4S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] ethylsulfanylformate has a molecular weight of 482.28 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] ethylsulfanylformate is sourced from PubChem (CID 155745130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).