(2R,3R,4S,5R)-2-methyl-5-(4-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)oxolane-3,4-diol

C17H18N4O3 — CID 57308566

IUPAC(2R,3R,4S,5R)-2-methyl-5-(4-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1c(-c1ccccc1)nn2[C@@H]1O[C@H](C)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H18N4O3/c1-9-12-13(11-6-4-3-5-7-11)20-21(16(12)19-8-18-9)17-15(23)14(22)10(2)24-17/h3-8,10,14-15,17,22-23H,1-2H3/t10-,14+,15+,17-/m1/s1
InChIKeyPVSZLFAZIXAODB-LUDXLNSESA-N
MW326.36 g/mol
LogP1.44
Rot. Bonds2

About (2R,3R,4S,5R)-2-methyl-5-(4-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-methyl-5-(4-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)oxolane-3,4-diol (PubChem CID 57308566) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-methyl-5-(4-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-methyl-5-(4-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)oxolane-3,4-diol
PubChem CID57308566
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name(2R,3R,4S,5R)-2-methyl-5-(4-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1c(-c1ccccc1)nn2[C@@H]1O[C@H](C)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H18N4O3/c1-9-12-13(11-6-4-3-5-7-11)20-21(16(12)19-8-18-9)17-15(23)14(22)10(2)24-17/h3-8,10,14-15,17,22-23H,1-2H3/t10-,14+,15+,17-/m1/s1
InChIKeyPVSZLFAZIXAODB-LUDXLNSESA-N
XLogP1.44
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4S,5S)-2-[4-anilino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methyloxolane-3,4-diol
CID 67639634
(2R,3R,4S,5R)-2-[4-(1H-imidazol-2-ylamino)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methyloxolane-3,4-diol
CID 57254728
1-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 11689171
(2R,3S,4R,5S)-2-(4-anilino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol
CID 57074078
(2R,3R,4S,5S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4,5-triol
CID 46181794
4-[[1-[(2R,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzonitrile
CID 57226005
2-[4-(4-fluoroanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol
CID 54091951
(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
(2R,3R,4S,5R)-2-[4-anilino-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol
CID 57225577
(2R,3S,4R,5R)-2-methyl-5-(2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 67639730
(2R,3R,4S,5R)-2-[6-[2-(2-fluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol
CID 123273527
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol
CID 676784

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-methyl-5-(4-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-methyl-5-(4-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)oxolane-3,4-diol (CID 57308566) is (2R,3R,4S,5R)-2-methyl-5-(4-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-methyl-5-(4-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-methyl-5-(4-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)oxolane-3,4-diol is Cc1ncnc2c1c(-c1ccccc1)nn2[C@@H]1O[C@H](C)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-methyl-5-(4-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)oxolane-3,4-diol?
The InChIKey is PVSZLFAZIXAODB-LUDXLNSESA-N. The full InChI is InChI=1S/C17H18N4O3/c1-9-12-13(11-6-4-3-5-7-11)20-21(16(12)19-8-18-9)17-15(23)14(22)10(2)24-17/h3-8,10,14-15,17,22-23H,1-2H3/t10-,14+,15+,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-methyl-5-(4-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-methyl-5-(4-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)oxolane-3,4-diol has a molecular weight of 326.36 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-methyl-5-(4-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)oxolane-3,4-diol is sourced from PubChem (CID 57308566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).