[(2S)-1-[(2R,3S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-fluorobutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid

C17H26FN4O8P — CID 137017451

IUPAC[(2S)-1-[(2R,3S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-fluorobutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
SMILESCC[C@](F)(C[C@H]1O[C@@H](n2ccc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(C)(C)O
InChIInChI=1S/C17H26FN4O8P/c1-4-17(18,30-31(27,28)16(2,3)26)7-9-10(23)11(24)14(29-9)22-6-5-8-12(22)20-15(19)21-13(8)25/h5-6,9-11,14,23-24,26H,4,7H2,1-3H3,(H,27,28)(H3,19,20,21,25)/t9-,10-,11-,14-,17-/m1/s1
InChIKeyJSNGVWGBFZNLMK-OYVBJTPGSA-N
MW464.39 g/mol
LogP0.32
Rot. Bonds7

About [(2S)-1-[(2R,3S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-fluorobutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid

[(2S)-1-[(2R,3S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-fluorobutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid (PubChem CID 137017451) has the molecular formula C17H26FN4O8P and a molecular weight of 464.39 g/mol. Its IUPAC name is [(2S)-1-[(2R,3S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-fluorobutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid.

Molecular Properties

Compound Name[(2S)-1-[(2R,3S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-fluorobutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
PubChem CID137017451
Molecular FormulaC17H26FN4O8P
Molecular Weight464.39 g/mol
Exact Mass464.15
IUPAC Name[(2S)-1-[(2R,3S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-fluorobutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
SMILESCC[C@](F)(C[C@H]1O[C@@H](n2ccc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(C)(C)O
InChIInChI=1S/C17H26FN4O8P/c1-4-17(18,30-31(27,28)16(2,3)26)7-9-10(23)11(24)14(29-9)22-6-5-8-12(22)20-15(19)21-13(8)25/h5-6,9-11,14,23-24,26H,4,7H2,1-3H3,(H,27,28)(H3,19,20,21,25)/t9-,10-,11-,14-,17-/m1/s1
InChIKeyJSNGVWGBFZNLMK-OYVBJTPGSA-N
XLogP0.32
TPSA193.15 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.39
LogP ≤ 50.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S)-1-[(2R,3S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-fluorobutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid with MolForge

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Related Compounds

1-[(4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(3-hydroxypentan-3-yl)phosphinic acid
CID 137196695
[1-[5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
CID 137018867
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 136504384
[(3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 136598770
2-amino-7-[(2S,3R,4R,5S)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135546398
2-amino-7-[(2S,3S,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135506530
2-amino-7-[(2R,3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 144683644
2-amino-7-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid
CID 160743699
[1-[(2R,5R)-5-(5,6-difluoro-7-oxo-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
CID 144823748
[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(trifluoromethyl)phosphinic acid
CID 135976349
3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 123560140
2-amino-9-[(2R,3R,4S)-5-(2-ethyl-2-methylbutyl)-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 137130563

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2R,3S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-fluorobutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid?
The IUPAC name of [(2S)-1-[(2R,3S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-fluorobutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid (CID 137017451) is [(2S)-1-[(2R,3S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-fluorobutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid.
What is the SMILES notation for [(2S)-1-[(2R,3S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-fluorobutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid?
The canonical SMILES for [(2S)-1-[(2R,3S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-fluorobutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid is CC[C@](F)(C[C@H]1O[C@@H](n2ccc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(C)(C)O.
What is the InChIKey of [(2S)-1-[(2R,3S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-fluorobutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid?
The InChIKey is JSNGVWGBFZNLMK-OYVBJTPGSA-N. The full InChI is InChI=1S/C17H26FN4O8P/c1-4-17(18,30-31(27,28)16(2,3)26)7-9-10(23)11(24)14(29-9)22-6-5-8-12(22)20-15(19)21-13(8)25/h5-6,9-11,14,23-24,26H,4,7H2,1-3H3,(H,27,28)(H3,19,20,21,25)/t9-,10-,11-,14-,17-/m1/s1.
What are the key properties of [(2S)-1-[(2R,3S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-fluorobutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid?
[(2S)-1-[(2R,3S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-fluorobutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid has a molecular weight of 464.39 g/mol, XLogP of 0.32, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2R,3S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-fluorobutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid is sourced from PubChem (CID 137017451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).