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

C11H13F2N5O4 — CID 164609608

IUPAC(2R,3R,4S,5R)-2-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1c(C(F)F)nn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H13F2N5O4/c12-8(13)5-4-9(14)15-2-16-10(4)18(17-5)11-7(21)6(20)3(1-19)22-11/h2-3,6-8,11,19-21H,1H2,(H2,14,15,16)/t3-,6-,7-,11-/m1/s1
InChIKeyNMUFVCJKJIVBGZ-BBBNYMBOSA-N
MW317.25 g/mol
LogP-1.04
Rot. Bonds3

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

(2R,3R,4S,5R)-2-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 164609608) has the molecular formula C11H13F2N5O4 and a molecular weight of 317.25 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID164609608
Molecular FormulaC11H13F2N5O4
Molecular Weight317.25 g/mol
Exact Mass317.09
IUPAC Name(2R,3R,4S,5R)-2-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1c(C(F)F)nn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H13F2N5O4/c12-8(13)5-4-9(14)15-2-16-10(4)18(17-5)11-7(21)6(20)3(1-19)22-11/h2-3,6-8,11,19-21H,1H2,(H2,14,15,16)/t3-,6-,7-,11-/m1/s1
InChIKeyNMUFVCJKJIVBGZ-BBBNYMBOSA-N
XLogP-1.04
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 5-1.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3R,4S,5R)-2-[4-amino-3-(difluoromethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 134500462
(2R,3R,4S,5S)-2-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11759755
4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile
CID 46874991
(2R,3R,5R)-2-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 134500487
(2R,3R,4S,5R)-2-(4-amino-3-prop-1-en-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 164618845
(2R,3R,4S,5R)-2-[4-amino-3-[(E)-2-phenylethenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 164619965
methyl 3-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate
CID 90821417
(2R,3R,4S,5R)-2-[4-amino-3-(4-chloro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 164625228
(3R,4S,5S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol
CID 46876059
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 164609608) is (2R,3R,4S,5R)-2-[4-amino-3-(difluoromethyl)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-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1c(C(F)F)nn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is NMUFVCJKJIVBGZ-BBBNYMBOSA-N. The full InChI is InChI=1S/C11H13F2N5O4/c12-8(13)5-4-9(14)15-2-16-10(4)18(17-5)11-7(21)6(20)3(1-19)22-11/h2-3,6-8,11,19-21H,1H2,(H2,14,15,16)/t3-,6-,7-,11-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 317.25 g/mol, XLogP of -1.04, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 164609608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).