(2R,3S,5R)-5-[6-(2-anthracen-9-ylethynyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol

C26H20N4O3 — CID 102111496

IUPAC(2R,3S,5R)-5-[6-(2-anthracen-9-ylethynyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@H]1O[C@@H](n2cnc3c(C#Cc4c5ccccc5cc5ccccc45)ncnc32)C[C@@H]1O
InChIInChI=1S/C26H20N4O3/c31-13-23-22(32)12-24(33-23)30-15-29-25-21(27-14-28-26(25)30)10-9-20-18-7-3-1-5-16(18)11-17-6-2-4-8-19(17)20/h1-8,11,14-15,22-24,31-32H,12-13H2/t22-,23+,24+/m0/s1
InChIKeyCYWRKHZJKLDECK-RBZQAINGSA-N
MW436.47 g/mol
LogP3.17
Rot. Bonds2

About (2R,3S,5R)-5-[6-(2-anthracen-9-ylethynyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,5R)-5-[6-(2-anthracen-9-ylethynyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 102111496) has the molecular formula C26H20N4O3 and a molecular weight of 436.47 g/mol. Its IUPAC name is (2R,3S,5R)-5-[6-(2-anthracen-9-ylethynyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-[6-(2-anthracen-9-ylethynyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID102111496
Molecular FormulaC26H20N4O3
Molecular Weight436.47 g/mol
Exact Mass436.15
IUPAC Name(2R,3S,5R)-5-[6-(2-anthracen-9-ylethynyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@H]1O[C@@H](n2cnc3c(C#Cc4c5ccccc5cc5ccccc45)ncnc32)C[C@@H]1O
InChIInChI=1S/C26H20N4O3/c31-13-23-22(32)12-24(33-23)30-15-29-25-21(27-14-28-26(25)30)10-9-20-18-7-3-1-5-16(18)11-17-6-2-4-8-19(17)20/h1-8,11,14-15,22-24,31-32H,12-13H2/t22-,23+,24+/m0/s1
InChIKeyCYWRKHZJKLDECK-RBZQAINGSA-N
XLogP3.17
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10588282
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea
CID 78064206
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methyl]purin-9-yl]oxolan-3-ol
CID 101260381
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)(313C)oxolan-3-ol;hydrate
CID 165412978
(2R,5R)-2-(hydroxymethyl)-5-[6-(1-naphthalen-2-ylethylamino)purin-9-yl]oxolan-3-ol
CID 70913002
2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)oxolan-3-ol
CID 14803552
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(1,2,4-triazol-4-yl)purin-9-yl]oxolan-3-ol
CID 10902839
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(1,2,4-triazol-4-yl)purin-9-yl]oxolan-3-ol
CID 10494771
(2R,3S)-5-[6-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 67241978
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]purin-9-yl]oxolan-3-ol
CID 24895403

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[6-(2-anthracen-9-ylethynyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-[6-(2-anthracen-9-ylethynyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol (CID 102111496) is (2R,3S,5R)-5-[6-(2-anthracen-9-ylethynyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-[6-(2-anthracen-9-ylethynyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-[6-(2-anthracen-9-ylethynyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol is OC[C@H]1O[C@@H](n2cnc3c(C#Cc4c5ccccc5cc5ccccc45)ncnc32)C[C@@H]1O.
What is the InChIKey of (2R,3S,5R)-5-[6-(2-anthracen-9-ylethynyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is CYWRKHZJKLDECK-RBZQAINGSA-N. The full InChI is InChI=1S/C26H20N4O3/c31-13-23-22(32)12-24(33-23)30-15-29-25-21(27-14-28-26(25)30)10-9-20-18-7-3-1-5-16(18)11-17-6-2-4-8-19(17)20/h1-8,11,14-15,22-24,31-32H,12-13H2/t22-,23+,24+/m0/s1.
What are the key properties of (2R,3S,5R)-5-[6-(2-anthracen-9-ylethynyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,5R)-5-[6-(2-anthracen-9-ylethynyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 436.47 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-[6-(2-anthracen-9-ylethynyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 102111496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).