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

C18H22N6O4 — CID 67567563

IUPAC(2R,3R,4S,5R)-2-[6-amino-2-(2-ethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCc1ccccc1Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C18H22N6O4/c1-2-9-5-3-4-6-10(9)21-18-22-15(19)12-16(23-18)24(8-20-12)17-14(27)13(26)11(7-25)28-17/h3-6,8,11,13-14,17,25-27H,2,7H2,1H3,(H3,19,21,22,23)/t11-,13-,14-,17-/m1/s1
InChIKeyKLMZLFNSXIBTAS-LSCFUAHRSA-N
MW386.41 g/mol
LogP0.33
Rot. Bonds5

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

(2R,3R,4S,5R)-2-[6-amino-2-(2-ethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 67567563) has the molecular formula C18H22N6O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-2-(2-ethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-2-(2-ethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID67567563
Molecular FormulaC18H22N6O4
Molecular Weight386.41 g/mol
Exact Mass386.17
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-2-(2-ethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCc1ccccc1Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C18H22N6O4/c1-2-9-5-3-4-6-10(9)21-18-22-15(19)12-16(23-18)24(8-20-12)17-14(27)13(26)11(7-25)28-17/h3-6,8,11,13-14,17,25-27H,2,7H2,1H3,(H3,19,21,22,23)/t11-,13-,14-,17-/m1/s1
InChIKeyKLMZLFNSXIBTAS-LSCFUAHRSA-N
XLogP0.33
TPSA151.57 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 50.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4S,5R)-2-[6-amino-2-[2-ethyl-5-(2-hydroxyethyl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70397853
(2R,5R)-2-(6-amino-2-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57273473
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578
(4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59760572
4-[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]-N-ethylbenzamide
CID 57092714
(3R,4S,5R)-2-[6-amino-2-(2-propan-2-ylidenehydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876626
(2R,3R,4S,5R)-2-[6-amino-2-(2-benzylidenehydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66850470
(2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-2-hydroxy-2-phenylethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 15036617
(3R,4S,5R)-2-[6-amino-2-(3-hydroxypropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876513
(2R,5R)-2-[6-amino-2-(2-pyridin-2-ylpropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67923149
(2R,3R,4S,5R)-2-[6-amino-2-(3-aminopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10617043

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-(2-ethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-(2-ethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 67567563) is (2R,3R,4S,5R)-2-[6-amino-2-(2-ethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-2-(2-ethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-2-(2-ethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CCc1ccccc1Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-2-(2-ethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is KLMZLFNSXIBTAS-LSCFUAHRSA-N. The full InChI is InChI=1S/C18H22N6O4/c1-2-9-5-3-4-6-10(9)21-18-22-15(19)12-16(23-18)24(8-20-12)17-14(27)13(26)11(7-25)28-17/h3-6,8,11,13-14,17,25-27H,2,7H2,1H3,(H3,19,21,22,23)/t11-,13-,14-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-2-(2-ethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-2-(2-ethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 386.41 g/mol, XLogP of 0.33, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-amino-2-(2-ethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 67567563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).