(2R,3S,4R,5R)-2-(aminomethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;hydrochloride

C18H23ClN6O3 — CID 121486836

IUPAC(2R,3S,4R,5R)-2-(aminomethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;hydrochloride
SMILESCl.NC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H22N6O3.ClH/c19-8-12-14(25)15(26)18(27-12)24-10-23-13-16(21-9-22-17(13)24)20-7-6-11-4-2-1-3-5-11;/h1-5,9-10,12,14-15,18,25-26H,6-8,19H2,(H,20,21,22);1H/t12-,14-,15-,18-;/m1./s1
InChIKeyMVMPEDMDJJWTDU-VHGNBCBTSA-N
MW406.87 g/mol
LogP0.48
Rot. Bonds6

About (2R,3S,4R,5R)-2-(aminomethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;hydrochloride

(2R,3S,4R,5R)-2-(aminomethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;hydrochloride (PubChem CID 121486836) has the molecular formula C18H23ClN6O3 and a molecular weight of 406.87 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(aminomethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;hydrochloride.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(aminomethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;hydrochloride
PubChem CID121486836
Molecular FormulaC18H23ClN6O3
Molecular Weight406.87 g/mol
Exact Mass406.15
IUPAC Name(2R,3S,4R,5R)-2-(aminomethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;hydrochloride
SMILESCl.NC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H22N6O3.ClH/c19-8-12-14(25)15(26)18(27-12)24-10-23-13-16(21-9-22-17(13)24)20-7-6-11-4-2-1-3-5-11;/h1-5,9-10,12,14-15,18,25-26H,6-8,19H2,(H,20,21,22);1H/t12-,14-,15-,18-;/m1./s1
InChIKeyMVMPEDMDJJWTDU-VHGNBCBTSA-N
XLogP0.48
TPSA131.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 122207763
(2R,3R,4S,5R)-2-[6-[2-(1-benzylimidazol-4-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 24832767
(2R,3S,5S)-2-[6-(2-aminoethylamino)purin-9-yl]-5-(iodomethyl)oxolane-3,4-diol
CID 172538583
2-[4-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]acetonitrile
CID 10179756
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-phenoxypropylamino)purin-9-yl]oxolane-3,4-diol
CID 127030291
2-[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide
CID 147999168
[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid
CID 54448047
(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(4-phenylbutylamino)purin-9-yl]oxolane-2-carboxamide
CID 164622009
(2R,3S,4S,5R)-2-[6-(5,5-diphenylpentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 23846568
[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 66842738
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 67589331
(2R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol
CID 164787754

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(aminomethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;hydrochloride?
The IUPAC name of (2R,3S,4R,5R)-2-(aminomethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;hydrochloride (CID 121486836) is (2R,3S,4R,5R)-2-(aminomethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;hydrochloride.
What is the SMILES notation for (2R,3S,4R,5R)-2-(aminomethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;hydrochloride?
The canonical SMILES for (2R,3S,4R,5R)-2-(aminomethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;hydrochloride is Cl.NC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(aminomethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;hydrochloride?
The InChIKey is MVMPEDMDJJWTDU-VHGNBCBTSA-N. The full InChI is InChI=1S/C18H22N6O3.ClH/c19-8-12-14(25)15(26)18(27-12)24-10-23-13-16(21-9-22-17(13)24)20-7-6-11-4-2-1-3-5-11;/h1-5,9-10,12,14-15,18,25-26H,6-8,19H2,(H,20,21,22);1H/t12-,14-,15-,18-;/m1./s1.
What are the key properties of (2R,3S,4R,5R)-2-(aminomethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;hydrochloride?
(2R,3S,4R,5R)-2-(aminomethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;hydrochloride has a molecular weight of 406.87 g/mol, XLogP of 0.48, 6 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-(aminomethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;hydrochloride is sourced from PubChem (CID 121486836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).