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

C17H18FN5O4 — CID 22295151

IUPAC(2R,3R,4S,5R)-2-[4-[(2-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4F)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H18FN5O4/c18-11-4-2-1-3-9(11)5-19-15-10-6-22-23(16(10)21-8-20-15)17-14(26)13(25)12(7-24)27-17/h1-4,6,8,12-14,17,24-26H,5,7H2,(H,19,20,21)/t12-,13-,14-,17-/m1/s1
InChIKeyKDNUEZWOZGLAIQ-VMUDFCTBSA-N
MW375.36 g/mol
LogP0.19
Rot. Bonds5

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

(2R,3R,4S,5R)-2-[4-[(2-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 22295151) has the molecular formula C17H18FN5O4 and a molecular weight of 375.36 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[4-[(2-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[4-[(2-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID22295151
Molecular FormulaC17H18FN5O4
Molecular Weight375.36 g/mol
Exact Mass375.13
IUPAC Name(2R,3R,4S,5R)-2-[4-[(2-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4F)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H18FN5O4/c18-11-4-2-1-3-9(11)5-19-15-10-6-22-23(16(10)21-8-20-15)17-14(26)13(25)12(7-24)27-17/h1-4,6,8,12-14,17,24-26H,5,7H2,(H,19,20,21)/t12-,13-,14-,17-/m1/s1
InChIKeyKDNUEZWOZGLAIQ-VMUDFCTBSA-N
XLogP0.19
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,3S,4R,5R)-5-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 131885196
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399428
(2R,3R,4S,5R)-2-[6-[(2,4-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10046077
(2R,3R,4S,5R)-2-[6-[(2-aminophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754711
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399345
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 10407877
(2R,3S,4S,5R)-2-[6-[(2,4-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121397952
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
(3S,4S,5R)-2-[6-[(5-fluoro-2-hydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399438
(3R,4S,5R)-2-[6-[(3-amino-2-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754867
4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzene-1,2,3-triol
CID 87135808
(3S,4S,5R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399343

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[4-[(2-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[4-[(2-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 22295151) is (2R,3R,4S,5R)-2-[4-[(2-fluorophenyl)methylamino]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-[(2-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[4-[(2-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4F)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[4-[(2-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is KDNUEZWOZGLAIQ-VMUDFCTBSA-N. The full InChI is InChI=1S/C17H18FN5O4/c18-11-4-2-1-3-9(11)5-19-15-10-6-22-23(16(10)21-8-20-15)17-14(26)13(25)12(7-24)27-17/h1-4,6,8,12-14,17,24-26H,5,7H2,(H,19,20,21)/t12-,13-,14-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[4-[(2-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[4-[(2-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 375.36 g/mol, XLogP of 0.19, 5 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-[(2-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 22295151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).