[(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid

C16H26FN6O5P — CID 176598654

IUPAC[(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid
SMILESCC(C)OC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@@H](F)C1OP(=O)(O)C(C)C
InChIInChI=1S/C16H26FN6O5P/c1-7(2)26-5-9-12(28-29(24,25)8(3)4)10(17)15(27-9)23-6-20-11-13(18)21-16(19)22-14(11)23/h6-10,12,15H,5H2,1-4H3,(H,24,25)(H4,18,19,21,22)/t9-,10+,12?,15-/m1/s1
InChIKeyHIYHSOOYZYFKQV-GSGPYMITSA-N
MW432.39 g/mol
LogP1.63
Rot. Bonds7

About [(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid

[(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid (PubChem CID 176598654) has the molecular formula C16H26FN6O5P and a molecular weight of 432.39 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid
PubChem CID176598654
Molecular FormulaC16H26FN6O5P
Molecular Weight432.39 g/mol
Exact Mass432.17
IUPAC Name[(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid
SMILESCC(C)OC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@@H](F)C1OP(=O)(O)C(C)C
InChIInChI=1S/C16H26FN6O5P/c1-7(2)26-5-9-12(28-29(24,25)8(3)4)10(17)15(27-9)23-6-20-11-13(18)21-16(19)22-14(11)23/h6-10,12,15H,5H2,1-4H3,(H,24,25)(H4,18,19,21,22)/t9-,10+,12?,15-/m1/s1
InChIKeyHIYHSOOYZYFKQV-GSGPYMITSA-N
XLogP1.63
TPSA160.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphinic acid
CID 166589389
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hexadecoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid
CID 170681796
9-[(2R,4S,5R)-4-[tert-butyl(oxido)phosphinothioyl]oxy-3-methoxy-5-(propan-2-yloxymethyl)oxolan-2-yl]purine-2,6-diamine
CID 166589377
[1-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methoxy-2-oxoethyl]phosphonic acid
CID 134338141
(2R,5R)-2-(2,6-diaminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol
CID 67642663
(4R,5R)-2-(2,6-diaminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol
CID 90346189
[(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] methyl hydrogen phosphate
CID 177366134
(2R)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 135194289
(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;hydrate
CID 163209763
[(2R,5R)-5-(6-aminopurin-9-yl)-2-(methoxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-propan-2-ylphosphinic acid
CID 174019619
(2R,5R)-2-(2,6-diaminopurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol
CID 69050482
[[(2R,3R,4S,5R)-5-[6-amino-2-[cyclopropyl(hydroxy)methyl]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130438351

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid?
The IUPAC name of [(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid (CID 176598654) is [(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid.
What is the SMILES notation for [(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid?
The canonical SMILES for [(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid is CC(C)OC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@@H](F)C1OP(=O)(O)C(C)C.
What is the InChIKey of [(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid?
The InChIKey is HIYHSOOYZYFKQV-GSGPYMITSA-N. The full InChI is InChI=1S/C16H26FN6O5P/c1-7(2)26-5-9-12(28-29(24,25)8(3)4)10(17)15(27-9)23-6-20-11-13(18)21-16(19)22-14(11)23/h6-10,12,15H,5H2,1-4H3,(H,24,25)(H4,18,19,21,22)/t9-,10+,12?,15-/m1/s1.
What are the key properties of [(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid?
[(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid has a molecular weight of 432.39 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid is sourced from PubChem (CID 176598654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).