(2R,3R,4S,5R)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C14H10F10N4O4 — CID 102160309

IUPAC(2R,3R,4S,5R)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2ncc3c(C(F)(F)C(F)(F)F)nc(C(F)(F)C(F)(F)F)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H10F10N4O4/c15-11(16,13(19,20)21)7-3-1-25-28(9-6(31)5(30)4(2-29)32-9)8(3)27-10(26-7)12(17,18)14(22,23)24/h1,4-6,9,29-31H,2H2/t4-,5-,6-,9-/m1/s1
InChIKeyRUQGASXKTHMPEF-MWKIOEHESA-N
MW488.24 g/mol
LogP1.75
Rot. Bonds4

About (2R,3R,4S,5R)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 102160309) has the molecular formula C14H10F10N4O4 and a molecular weight of 488.24 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID102160309
Molecular FormulaC14H10F10N4O4
Molecular Weight488.24 g/mol
Exact Mass488.05
IUPAC Name(2R,3R,4S,5R)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2ncc3c(C(F)(F)C(F)(F)F)nc(C(F)(F)C(F)(F)F)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H10F10N4O4/c15-11(16,13(19,20)21)7-3-1-25-28(9-6(31)5(30)4(2-29)32-9)8(3)27-10(26-7)12(17,18)14(22,23)24/h1,4-6,9,29-31H,2H2/t4-,5-,6-,9-/m1/s1
InChIKeyRUQGASXKTHMPEF-MWKIOEHESA-N
XLogP1.75
TPSA113.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.24
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 166124046
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135415643
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135407110
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136663942
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione
CID 135856005
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxyamino)-1,2,4-triazin-3-one
CID 137221145
(2R,3R,4S,5R)-2-[6-chloro-4-[(1-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 167163196
1-[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropan-2-one
CID 46876058
2-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 57211261
2-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 7200516
2-[(3S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 171699369
(2R,3R,4S,5R)-2-[4-[(2-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 22295151

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 102160309) is (2R,3R,4S,5R)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2ncc3c(C(F)(F)C(F)(F)F)nc(C(F)(F)C(F)(F)F)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is RUQGASXKTHMPEF-MWKIOEHESA-N. The full InChI is InChI=1S/C14H10F10N4O4/c15-11(16,13(19,20)21)7-3-1-25-28(9-6(31)5(30)4(2-29)32-9)8(3)27-10(26-7)12(17,18)14(22,23)24/h1,4-6,9,29-31H,2H2/t4-,5-,6-,9-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 488.24 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 102160309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).