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

C23H26N8O4 — CID 102429604

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(4-phenyltriazol-1-yl)-6-piperidin-1-ylpurin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(N4CCCCC4)nc(-n4cc(-c5ccccc5)nn4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H26N8O4/c32-12-16-18(33)19(34)22(35-16)30-13-24-17-20(29-9-5-2-6-10-29)25-23(26-21(17)30)31-11-15(27-28-31)14-7-3-1-4-8-14/h1,3-4,7-8,11,13,16,18-19,22,32-34H,2,5-6,9-10,12H2/t16-,18-,19-,22-/m1/s1
InChIKeyNFHOZMMYRWKFML-WGQQHEPDSA-N
MW478.51 g/mol
LogP0.68
Rot. Bonds5

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

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(4-phenyltriazol-1-yl)-6-piperidin-1-ylpurin-9-yl]oxolane-3,4-diol (PubChem CID 102429604) has the molecular formula C23H26N8O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(4-phenyltriazol-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-phenyltriazol-1-yl)-6-piperidin-1-ylpurin-9-yl]oxolane-3,4-diol
PubChem CID102429604
Molecular FormulaC23H26N8O4
Molecular Weight478.51 g/mol
Exact Mass478.21
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(4-phenyltriazol-1-yl)-6-piperidin-1-ylpurin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(N4CCCCC4)nc(-n4cc(-c5ccccc5)nn4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H26N8O4/c32-12-16-18(33)19(34)22(35-16)30-13-24-17-20(29-9-5-2-6-10-29)25-23(26-21(17)30)31-11-15(27-28-31)14-7-3-1-4-8-14/h1,3-4,7-8,11,13,16,18-19,22,32-34H,2,5-6,9-10,12H2/t16-,18-,19-,22-/m1/s1
InChIKeyNFHOZMMYRWKFML-WGQQHEPDSA-N
XLogP0.68
TPSA147.47 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

(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
2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxolane-3,4-diol
CID 73242032
(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,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-(4-methylphenyl)triazol-1-yl]purin-9-yl]oxolane-3,4-diol
CID 46209806
(2S,3S,4R,5R)-2-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxane-3,4,5-triol
CID 102429610
(2R,3R,4S,5R)-2-(2-bromo-6-phenylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 10949556
(2R,3R,4S,5R)-2-(2,6-diphenylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11058553
(2R,3R,4S,5R)-2-[2-chloro-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59035052
(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11848321
(2R,3R,4S,5R)-2-(2-chloro-6-spiro[indene-2,4'-piperidine]-1'-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 175768610
(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11848740

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(4-phenyltriazol-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-phenyltriazol-1-yl)-6-piperidin-1-ylpurin-9-yl]oxolane-3,4-diol (CID 102429604) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(4-phenyltriazol-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-phenyltriazol-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-phenyltriazol-1-yl)-6-piperidin-1-ylpurin-9-yl]oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(N4CCCCC4)nc(-n4cc(-c5ccccc5)nn4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(4-phenyltriazol-1-yl)-6-piperidin-1-ylpurin-9-yl]oxolane-3,4-diol?
The InChIKey is NFHOZMMYRWKFML-WGQQHEPDSA-N. The full InChI is InChI=1S/C23H26N8O4/c32-12-16-18(33)19(34)22(35-16)30-13-24-17-20(29-9-5-2-6-10-29)25-23(26-21(17)30)31-11-15(27-28-31)14-7-3-1-4-8-14/h1,3-4,7-8,11,13,16,18-19,22,32-34H,2,5-6,9-10,12H2/t16-,18-,19-,22-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(4-phenyltriazol-1-yl)-6-piperidin-1-ylpurin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(4-phenyltriazol-1-yl)-6-piperidin-1-ylpurin-9-yl]oxolane-3,4-diol has a molecular weight of 478.51 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(4-phenyltriazol-1-yl)-6-piperidin-1-ylpurin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 102429604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).