[(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

C11H13FIN4O6P — CID 164929802

IUPAC[(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNc1ncnc2c1c(I)cn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)C1F
InChIInChI=1S/C11H13FIN4O6P/c12-7-8(18)5(2-22-24(19,20)21)23-11(7)17-1-4(13)6-9(14)15-3-16-10(6)17/h1,3,5,7-8,11,18H,2H2,(H2,14,15,16)(H2,19,20,21)/t5-,7?,8+,11-/m1/s1
InChIKeyFZQOZHVKJWZHNF-DWVWSIQXSA-N
MW474.12 g/mol
LogP0.32
Rot. Bonds4

About [(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 164929802) has the molecular formula C11H13FIN4O6P and a molecular weight of 474.12 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID164929802
Molecular FormulaC11H13FIN4O6P
Molecular Weight474.12 g/mol
Exact Mass473.96
IUPAC Name[(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNc1ncnc2c1c(I)cn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)C1F
InChIInChI=1S/C11H13FIN4O6P/c12-7-8(18)5(2-22-24(19,20)21)23-11(7)17-1-4(13)6-9(14)15-3-16-10(6)17/h1,3,5,7-8,11,18H,2H2,(H2,14,15,16)(H2,19,20,21)/t5-,7?,8+,11-/m1/s1
InChIKeyFZQOZHVKJWZHNF-DWVWSIQXSA-N
XLogP0.32
TPSA152.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.12
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(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
[5-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 75292990
(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
[[5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 78178121
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
[(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
[(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
[[5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 172874581
CID 131877550
CID 131877550
(2R,3R,4S,5R)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(azidomethyl)oxolane-3,4-diol
CID 10835751
(2R,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-fluorooxolan-3-ol
CID 166086619

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(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) is [(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)C1F.
What is the InChIKey of [(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is FZQOZHVKJWZHNF-DWVWSIQXSA-N. The full InChI is InChI=1S/C11H13FIN4O6P/c12-7-8(18)5(2-22-24(19,20)21)23-11(7)17-1-4(13)6-9(14)15-3-16-10(6)17/h1,3,5,7-8,11,18H,2H2,(H2,14,15,16)(H2,19,20,21)/t5-,7?,8+,11-/m1/s1.
What are the key properties of [(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 474.12 g/mol, XLogP of 0.32, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 164929802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).