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

C19H19N7O4 — CID 46209806

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-(4-methylphenyl)triazol-1-yl]purin-9-yl]oxolane-3,4-diol
SMILESCc1ccc(-c2cn(-c3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)nn2)cc1
InChIInChI=1S/C19H19N7O4/c1-10-2-4-11(5-3-10)12-6-26(24-23-12)18-14-17(20-8-21-18)25(9-22-14)19-16(29)15(28)13(7-27)30-19/h2-6,8-9,13,15-16,19,27-29H,7H2,1H3/t13-,15-,16-,19-/m1/s1
InChIKeyJOYZWEKWMGBOPH-NVQRDWNXSA-N
MW409.41 g/mol
LogP-0.01
Rot. Bonds4

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

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-(4-methylphenyl)triazol-1-yl]purin-9-yl]oxolane-3,4-diol (PubChem CID 46209806) has the molecular formula C19H19N7O4 and a molecular weight of 409.41 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-(4-methylphenyl)triazol-1-yl]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-(4-methylphenyl)triazol-1-yl]purin-9-yl]oxolane-3,4-diol
PubChem CID46209806
Molecular FormulaC19H19N7O4
Molecular Weight409.41 g/mol
Exact Mass409.15
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-(4-methylphenyl)triazol-1-yl]purin-9-yl]oxolane-3,4-diol
SMILESCc1ccc(-c2cn(-c3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)nn2)cc1
InChIInChI=1S/C19H19N7O4/c1-10-2-4-11(5-3-10)12-6-26(24-23-12)18-14-17(20-8-21-18)25(9-22-14)19-16(29)15(28)13(7-27)30-19/h2-6,8-9,13,15-16,19,27-29H,7H2,1H3/t13-,15-,16-,19-/m1/s1
InChIKeyJOYZWEKWMGBOPH-NVQRDWNXSA-N
XLogP-0.01
TPSA144.23 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.41
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[1-[(4-methylphenyl)methyl]triazol-4-yl]purin-9-yl]oxolane-3,4-diol
CID 46913970
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 130310808
2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxolane-3,4-diol
CID 73242032
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-iodopurin-9-yl)oxolane-3,4-diol
CID 18661222
(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-[2-(4-phenyltriazol-1-yl)-6-piperidin-1-ylpurin-9-yl]oxolane-3,4-diol
CID 102429604
2-(hydroxymethyl)-5-[6-[[(1S)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 137395224
(3R,4S,5R)-2-[6-(2,5-dimethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877085
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(2R,3R,4S,5R)-2-[6-(fluoromethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11437567

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-(4-methylphenyl)triazol-1-yl]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-(4-methylphenyl)triazol-1-yl]purin-9-yl]oxolane-3,4-diol (CID 46209806) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-(4-methylphenyl)triazol-1-yl]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-(4-methylphenyl)triazol-1-yl]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-(4-methylphenyl)triazol-1-yl]purin-9-yl]oxolane-3,4-diol is Cc1ccc(-c2cn(-c3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)nn2)cc1.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-(4-methylphenyl)triazol-1-yl]purin-9-yl]oxolane-3,4-diol?
The InChIKey is JOYZWEKWMGBOPH-NVQRDWNXSA-N. The full InChI is InChI=1S/C19H19N7O4/c1-10-2-4-11(5-3-10)12-6-26(24-23-12)18-14-17(20-8-21-18)25(9-22-14)19-16(29)15(28)13(7-27)30-19/h2-6,8-9,13,15-16,19,27-29H,7H2,1H3/t13-,15-,16-,19-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-(4-methylphenyl)triazol-1-yl]purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-(4-methylphenyl)triazol-1-yl]purin-9-yl]oxolane-3,4-diol has a molecular weight of 409.41 g/mol, XLogP of -0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-(4-methylphenyl)triazol-1-yl]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 46209806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).