(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[4-(hydroxymethyl)triazol-1-yl]-6-piperidin-1-ylpurin-9-yl]oxolane-3,4-diol

C18H24N8O5 — CID 102429605

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[4-(hydroxymethyl)triazol-1-yl]-6-piperidin-1-ylpurin-9-yl]oxolane-3,4-diol
SMILESOCc1cn(-c2nc(N3CCCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)nn1
InChIInChI=1S/C18H24N8O5/c27-7-10-6-26(23-22-10)18-20-15(24-4-2-1-3-5-24)12-16(21-18)25(9-19-12)17-14(30)13(29)11(8-28)31-17/h6,9,11,13-14,17,27-30H,1-5,7-8H2/t11-,13-,14-,17-/m1/s1
InChIKeyYBWULYBMZOSVTB-LSCFUAHRSA-N
MW432.44 g/mol
LogP-1.50
Rot. Bonds5

About (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[4-(hydroxymethyl)triazol-1-yl]-6-piperidin-1-ylpurin-9-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[4-(hydroxymethyl)triazol-1-yl]-6-piperidin-1-ylpurin-9-yl]oxolane-3,4-diol (PubChem CID 102429605) has the molecular formula C18H24N8O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[4-(hydroxymethyl)triazol-1-yl]-6-piperidin-1-ylpurin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[4-(hydroxymethyl)triazol-1-yl]-6-piperidin-1-ylpurin-9-yl]oxolane-3,4-diol
PubChem CID102429605
Molecular FormulaC18H24N8O5
Molecular Weight432.44 g/mol
Exact Mass432.19
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[4-(hydroxymethyl)triazol-1-yl]-6-piperidin-1-ylpurin-9-yl]oxolane-3,4-diol
SMILESOCc1cn(-c2nc(N3CCCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)nn1
InChIInChI=1S/C18H24N8O5/c27-7-10-6-26(23-22-10)18-20-15(24-4-2-1-3-5-24)12-16(21-18)25(9-19-12)17-14(30)13(29)11(8-28)31-17/h6,9,11,13-14,17,27-30H,1-5,7-8H2/t11-,13-,14-,17-/m1/s1
InChIKeyYBWULYBMZOSVTB-LSCFUAHRSA-N
XLogP-1.50
TPSA167.70 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.44
LogP ≤ 5-1.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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Related Compounds

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(4-phenyltriazol-1-yl)-6-piperidin-1-ylpurin-9-yl]oxolane-3,4-diol
CID 102429604
(3R,4S,5R)-2-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90702412
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-(6-piperidin-1-ylpurin-9-yl)oxolane-3,4-diol
CID 928080
(2R,3R,4S,5R)-2-[2-chloro-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59035052
2-[2-fluoro-6-(piperidin-1-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 23367726
1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]triazole-4-carboxylic acid
CID 69324896
2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxolane-3,4-diol
CID 73242032
(2R,3R,4S,5R)-2-[2,6-bis(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11623772
(2R,3R,4S,5R)-2-(4,6-difluoro-5-pyrrolidin-1-ylbenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 132585086
1-[1-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]cyclopentane-1-carboxamide
CID 77497764
(2R,3S,4R)-2-(hydroxymethyl)-5-[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol
CID 11582494
(2R,3R,4S,5R)-2-[2-amino-6-(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11702106

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[4-(hydroxymethyl)triazol-1-yl]-6-piperidin-1-ylpurin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[4-(hydroxymethyl)triazol-1-yl]-6-piperidin-1-ylpurin-9-yl]oxolane-3,4-diol (CID 102429605) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[4-(hydroxymethyl)triazol-1-yl]-6-piperidin-1-ylpurin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[4-(hydroxymethyl)triazol-1-yl]-6-piperidin-1-ylpurin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[4-(hydroxymethyl)triazol-1-yl]-6-piperidin-1-ylpurin-9-yl]oxolane-3,4-diol is OCc1cn(-c2nc(N3CCCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)nn1.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[4-(hydroxymethyl)triazol-1-yl]-6-piperidin-1-ylpurin-9-yl]oxolane-3,4-diol?
The InChIKey is YBWULYBMZOSVTB-LSCFUAHRSA-N. The full InChI is InChI=1S/C18H24N8O5/c27-7-10-6-26(23-22-10)18-20-15(24-4-2-1-3-5-24)12-16(21-18)25(9-19-12)17-14(30)13(29)11(8-28)31-17/h6,9,11,13-14,17,27-30H,1-5,7-8H2/t11-,13-,14-,17-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[4-(hydroxymethyl)triazol-1-yl]-6-piperidin-1-ylpurin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[4-(hydroxymethyl)triazol-1-yl]-6-piperidin-1-ylpurin-9-yl]oxolane-3,4-diol has a molecular weight of 432.44 g/mol, XLogP of -1.50, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[4-(hydroxymethyl)triazol-1-yl]-6-piperidin-1-ylpurin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 102429605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).