9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-pyridin-4-yl-1H-purin-6-one

C15H15N5O5 — CID 136504287

IUPAC9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-pyridin-4-yl-1H-purin-6-one
SMILESO=c1[nH]cnc2c1nc(-c1ccncc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H15N5O5/c21-5-8-10(22)11(23)15(25-8)20-12(7-1-3-16-4-2-7)19-9-13(20)17-6-18-14(9)24/h1-4,6,8,10-11,15,21-23H,5H2,(H,17,18,24)/t8-,10-,11-,15-/m1/s1
InChIKeyNPJOJGFVGTXYKK-ORXWAGORSA-N
MW345.32 g/mol
LogP-1.21
Rot. Bonds3

About 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-pyridin-4-yl-1H-purin-6-one

9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-pyridin-4-yl-1H-purin-6-one (PubChem CID 136504287) has the molecular formula C15H15N5O5 and a molecular weight of 345.32 g/mol. Its IUPAC name is 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-pyridin-4-yl-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-pyridin-4-yl-1H-purin-6-one
PubChem CID136504287
Molecular FormulaC15H15N5O5
Molecular Weight345.32 g/mol
Exact Mass345.11
IUPAC Name9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-pyridin-4-yl-1H-purin-6-one
SMILESO=c1[nH]cnc2c1nc(-c1ccncc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H15N5O5/c21-5-8-10(22)11(23)15(25-8)20-12(7-1-3-16-4-2-7)19-9-13(20)17-6-18-14(9)24/h1-4,6,8,10-11,15,21-23H,5H2,(H,17,18,24)/t8-,10-,11-,15-/m1/s1
InChIKeyNPJOJGFVGTXYKK-ORXWAGORSA-N
XLogP-1.21
TPSA146.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 5-1.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-pyridin-4-yl-1H-purin-6-one?
The IUPAC name of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-pyridin-4-yl-1H-purin-6-one (CID 136504287) is 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-pyridin-4-yl-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-pyridin-4-yl-1H-purin-6-one?
The canonical SMILES for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-pyridin-4-yl-1H-purin-6-one is O=c1[nH]cnc2c1nc(-c1ccncc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-pyridin-4-yl-1H-purin-6-one?
The InChIKey is NPJOJGFVGTXYKK-ORXWAGORSA-N. The full InChI is InChI=1S/C15H15N5O5/c21-5-8-10(22)11(23)15(25-8)20-12(7-1-3-16-4-2-7)19-9-13(20)17-6-18-14(9)24/h1-4,6,8,10-11,15,21-23H,5H2,(H,17,18,24)/t8-,10-,11-,15-/m1/s1.
What are the key properties of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-pyridin-4-yl-1H-purin-6-one?
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-pyridin-4-yl-1H-purin-6-one has a molecular weight of 345.32 g/mol, XLogP of -1.21, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-pyridin-4-yl-1H-purin-6-one is sourced from PubChem (CID 136504287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).