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

C18H21N5O4 — CID 46877085

IUPAC(3R,4S,5R)-2-[6-(2,5-dimethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCc1ccc(C)c(Nc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C18H21N5O4/c1-9-3-4-10(2)11(5-9)22-16-13-17(20-7-19-16)23(8-21-13)18-15(26)14(25)12(6-24)27-18/h3-5,7-8,12,14-15,18,24-26H,6H2,1-2H3,(H,19,20,22)/t12-,14-,15-,18?/m1/s1
InChIKeyXCATZSWGRUFVLT-PZGKNFOESA-N
MW371.40 g/mol
LogP0.80
Rot. Bonds4

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

(3R,4S,5R)-2-[6-(2,5-dimethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 46877085) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is (3R,4S,5R)-2-[6-(2,5-dimethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-[6-(2,5-dimethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID46877085
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name(3R,4S,5R)-2-[6-(2,5-dimethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCc1ccc(C)c(Nc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C18H21N5O4/c1-9-3-4-10(2)11(5-9)22-16-13-17(20-7-19-16)23(8-21-13)18-15(26)14(25)12(6-24)27-18/h3-5,7-8,12,14-15,18,24-26H,6H2,1-2H3,(H,19,20,22)/t12-,14-,15-,18?/m1/s1
InChIKeyXCATZSWGRUFVLT-PZGKNFOESA-N
XLogP0.80
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3R,4S,5R)-2-[6-(2,5-dimethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 130310808
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 166183315
(2S,3S,4S,5S)-2-(6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7116197
2-(hydroxymethyl)-5-[6-[[(1S)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 137395224
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(2R,3R,4S,5R)-2-[6-(4-hydroxyanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 141300338
(2R,3R,4S,5R)-2-[6-(deuteriomethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 170698901
(3R,4S,5R)-2-[6-[(4-tert-butyl-2,6-dimethylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754804
tetrasodium;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tetranitrite
CID 24832760
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylsulfanylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 131884012
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[6-(2,5-dimethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-[6-(2,5-dimethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 46877085) is (3R,4S,5R)-2-[6-(2,5-dimethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-[6-(2,5-dimethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-[6-(2,5-dimethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Cc1ccc(C)c(Nc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)c1.
What is the InChIKey of (3R,4S,5R)-2-[6-(2,5-dimethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is XCATZSWGRUFVLT-PZGKNFOESA-N. The full InChI is InChI=1S/C18H21N5O4/c1-9-3-4-10(2)11(5-9)22-16-13-17(20-7-19-16)23(8-21-13)18-15(26)14(25)12(6-24)27-18/h3-5,7-8,12,14-15,18,24-26H,6H2,1-2H3,(H,19,20,22)/t12-,14-,15-,18?/m1/s1.
What are the key properties of (3R,4S,5R)-2-[6-(2,5-dimethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-[6-(2,5-dimethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 371.40 g/mol, XLogP of 0.80, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-[6-(2,5-dimethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 46877085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).