(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylanilino)-8-(3-methylphenyl)purin-9-yl]oxolane-3,4-diol

C24H25N5O4 — CID 175676804

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylanilino)-8-(3-methylphenyl)purin-9-yl]oxolane-3,4-diol
SMILESCc1cccc(Nc2ncnc3c2nc(-c2cccc(C)c2)n3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C24H25N5O4/c1-13-5-3-7-15(9-13)22-28-18-21(27-16-8-4-6-14(2)10-16)25-12-26-23(18)29(22)24-20(32)19(31)17(11-30)33-24/h3-10,12,17,19-20,24,30-32H,11H2,1-2H3,(H,25,26,27)/t17-,19-,20-,24-/m1/s1
InChIKeyUJCGGFPJHGHRJU-AGFSROSKSA-N
MW447.50 g/mol
LogP2.47
Rot. Bonds5

About (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylanilino)-8-(3-methylphenyl)purin-9-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylanilino)-8-(3-methylphenyl)purin-9-yl]oxolane-3,4-diol (PubChem CID 175676804) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylanilino)-8-(3-methylphenyl)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylanilino)-8-(3-methylphenyl)purin-9-yl]oxolane-3,4-diol
PubChem CID175676804
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylanilino)-8-(3-methylphenyl)purin-9-yl]oxolane-3,4-diol
SMILESCc1cccc(Nc2ncnc3c2nc(-c2cccc(C)c2)n3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C24H25N5O4/c1-13-5-3-7-15(9-13)22-28-18-21(27-16-8-4-6-14(2)10-16)25-12-26-23(18)29(22)24-20(32)19(31)17(11-30)33-24/h3-10,12,17,19-20,24,30-32H,11H2,1-2H3,(H,25,26,27)/t17-,19-,20-,24-/m1/s1
InChIKeyUJCGGFPJHGHRJU-AGFSROSKSA-N
XLogP2.47
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
2-[8-chloro-6-(2-methyl-4-trimethylsilylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57429315
(2R,3R,4S,5R)-2-[8-(aminomethyl)-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 86679048
(3R,4S,5R)-2-(6,8-dimethylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59070010
(2R,5R)-2-(6-amino-8-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57098518
(3R,4S,5R)-2-[6-(2,5-dimethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877085
(2R,3R,4S,5R)-2-[8-bromo-6-(butylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57028284
(2R,5R)-2-(6-amino-8-phenylpurin-9-yl)-5-(methylaminomethyl)oxolane-3,4-diol
CID 66855798
(2R,3R,4S,5R)-2-[8-ethynyl-6-(methoxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 20810144
5-(6-amino-8-phenylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 74961463
(2R,3R,4S,5R)-2-[8-(dimethylamino)-6-phenylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10937570
(2R,3R,4S,5R)-2-[6-[3-(1-benzyltriazol-4-yl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 167874761

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylanilino)-8-(3-methylphenyl)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylanilino)-8-(3-methylphenyl)purin-9-yl]oxolane-3,4-diol (CID 175676804) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylanilino)-8-(3-methylphenyl)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylanilino)-8-(3-methylphenyl)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylanilino)-8-(3-methylphenyl)purin-9-yl]oxolane-3,4-diol is Cc1cccc(Nc2ncnc3c2nc(-c2cccc(C)c2)n3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylanilino)-8-(3-methylphenyl)purin-9-yl]oxolane-3,4-diol?
The InChIKey is UJCGGFPJHGHRJU-AGFSROSKSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-13-5-3-7-15(9-13)22-28-18-21(27-16-8-4-6-14(2)10-16)25-12-26-23(18)29(22)24-20(32)19(31)17(11-30)33-24/h3-10,12,17,19-20,24,30-32H,11H2,1-2H3,(H,25,26,27)/t17-,19-,20-,24-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylanilino)-8-(3-methylphenyl)purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylanilino)-8-(3-methylphenyl)purin-9-yl]oxolane-3,4-diol has a molecular weight of 447.50 g/mol, XLogP of 2.47, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylanilino)-8-(3-methylphenyl)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 175676804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).