(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-3,4-diol

C19H20N8O4 — CID 11475769

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-3,4-diol
SMILESCNc1nc(-n2cc(-c3ccccn3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H20N8O4/c1-20-16-13-17(26(9-22-13)18-15(30)14(29)12(8-28)31-18)25-19(24-16)27-7-10(6-23-27)11-4-2-3-5-21-11/h2-7,9,12,14-15,18,28-30H,8H2,1H3,(H,20,24,25)/t12-,14-,15-,18-/m1/s1
InChIKeyQNEMXBBBHJLADK-SCFUHWHPSA-N
MW424.42 g/mol
LogP-0.27
Rot. Bonds5

About (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-3,4-diol (PubChem CID 11475769) has the molecular formula C19H20N8O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-3,4-diol
PubChem CID11475769
Molecular FormulaC19H20N8O4
Molecular Weight424.42 g/mol
Exact Mass424.16
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-3,4-diol
SMILESCNc1nc(-n2cc(-c3ccccn3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H20N8O4/c1-20-16-13-17(26(9-22-13)18-15(30)14(29)12(8-28)31-18)25-19(24-16)27-7-10(6-23-27)11-4-2-3-5-21-11/h2-7,9,12,14-15,18,28-30H,8H2,1H3,(H,20,24,25)/t12-,14-,15-,18-/m1/s1
InChIKeyQNEMXBBBHJLADK-SCFUHWHPSA-N
XLogP-0.27
TPSA156.26 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.42
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-3,4-diol (CID 11475769) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-3,4-diol is CNc1nc(-n2cc(-c3ccccn3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-3,4-diol?
The InChIKey is QNEMXBBBHJLADK-SCFUHWHPSA-N. The full InChI is InChI=1S/C19H20N8O4/c1-20-16-13-17(26(9-22-13)18-15(30)14(29)12(8-28)31-18)25-19(24-16)27-7-10(6-23-27)11-4-2-3-5-21-11/h2-7,9,12,14-15,18,28-30H,8H2,1H3,(H,20,24,25)/t12-,14-,15-,18-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-3,4-diol has a molecular weight of 424.42 g/mol, XLogP of -0.27, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 11475769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).