actinium;(2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;9-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylethylamino)purine-2-carbonitrile

C38H44Ac3N12O8 — CID 159354822

IUPACactinium;(2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;9-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylethylamino)purine-2-carbonitrile
SMILESN#Cc1nc(NCCc2ccccc2)c2ncn(C3O[C@H](CO)C(O)C3O)c2n1.NCc1nc(NCCc2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.[Ac].[Ac].[Ac]
InChIInChI=1S/C19H24N6O4.C19H20N6O4.3Ac/c2*20-8-13-23-17(21-7-6-11-4-2-1-3-5-11)14-18(24-13)25(10-22-14)19-16(28)15(27)12(9-26)29-19;;;/h1-5,10,12,15-16,19,26-28H,6-9,20H2,(H,21,23,24);1-5,10,12,15-16,19,26-28H,6-7,9H2,(H,21,23,24);;;/t12-,15-,16-,19-;12-,15?,16?,19?;;;/m11.../s1
InChIKeyPROSMCQZSUNRPB-QAHILAPKSA-N
MW1477.85 g/mol
LogP-0.48
Rot. Bonds13

About actinium;(2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;9-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylethylamino)purine-2-carbonitrile

actinium;(2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;9-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylethylamino)purine-2-carbonitrile (PubChem CID 159354822) has the molecular formula C38H44Ac3N12O8 and a molecular weight of 1477.85 g/mol. Its IUPAC name is actinium;(2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;9-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylethylamino)purine-2-carbonitrile.

Molecular Properties

Compound Nameactinium;(2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;9-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylethylamino)purine-2-carbonitrile
PubChem CID159354822
Molecular FormulaC38H44Ac3N12O8
Molecular Weight1477.85 g/mol
Exact Mass1477.42
IUPAC Nameactinium;(2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;9-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylethylamino)purine-2-carbonitrile
SMILESN#Cc1nc(NCCc2ccccc2)c2ncn(C3O[C@H](CO)C(O)C3O)c2n1.NCc1nc(NCCc2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.[Ac].[Ac].[Ac]
InChIInChI=1S/C19H24N6O4.C19H20N6O4.3Ac/c2*20-8-13-23-17(21-7-6-11-4-2-1-3-5-11)14-18(24-13)25(10-22-14)19-16(28)15(27)12(9-26)29-19;;;/h1-5,10,12,15-16,19,26-28H,6-9,20H2,(H,21,23,24);1-5,10,12,15-16,19,26-28H,6-7,9H2,(H,21,23,24);;;/t12-,15-,16-,19-;12-,15?,16?,19?;;;/m11.../s1
InChIKeyPROSMCQZSUNRPB-QAHILAPKSA-N
XLogP-0.48
TPSA300.91 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001477.85
LogP ≤ 5-0.48
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Analyze actinium;(2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;9-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylethylamino)purine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile
CID 59875466
actinium;6-chloro-9-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2-carbonitrile;9-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile
CID 157341896
(2R,3S,4R,5R)-2-(aminomethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;hydrochloride
CID 121486836
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
2-[2-[(cyclohexylamino)methyl]-6-(2-phenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 18348463
(2R,3R,4S,5R)-2-[2-amino-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10669579
(2R,3R,4S)-2-[2-(aminomethyl)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 163947812
(2R,3R,4S,5R)-2-[6-[2-(1-benzylimidazol-4-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 24832767
(3S,4R,5S)-2-[2-amino-6-[4-[[2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876447
(2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59801631
(2S,3S,4R,5S)-2-[2-amino-6-[5-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pentylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10722696
(3R,4S,5R)-2-[6-amino-2-(2-phenylethylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10201176

Frequently Asked Questions

What is the IUPAC name of actinium;(2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;9-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylethylamino)purine-2-carbonitrile?
The IUPAC name of actinium;(2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;9-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylethylamino)purine-2-carbonitrile (CID 159354822) is actinium;(2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;9-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylethylamino)purine-2-carbonitrile.
What is the SMILES notation for actinium;(2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;9-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylethylamino)purine-2-carbonitrile?
The canonical SMILES for actinium;(2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;9-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylethylamino)purine-2-carbonitrile is N#Cc1nc(NCCc2ccccc2)c2ncn(C3O[C@H](CO)C(O)C3O)c2n1.NCc1nc(NCCc2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.[Ac].[Ac].[Ac].
What is the InChIKey of actinium;(2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;9-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylethylamino)purine-2-carbonitrile?
The InChIKey is PROSMCQZSUNRPB-QAHILAPKSA-N. The full InChI is InChI=1S/C19H24N6O4.C19H20N6O4.3Ac/c2*20-8-13-23-17(21-7-6-11-4-2-1-3-5-11)14-18(24-13)25(10-22-14)19-16(28)15(27)12(9-26)29-19;;;/h1-5,10,12,15-16,19,26-28H,6-9,20H2,(H,21,23,24);1-5,10,12,15-16,19,26-28H,6-7,9H2,(H,21,23,24);;;/t12-,15-,16-,19-;12-,15?,16?,19?;;;/m11.../s1.
What are the key properties of actinium;(2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;9-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylethylamino)purine-2-carbonitrile?
actinium;(2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;9-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylethylamino)purine-2-carbonitrile has a molecular weight of 1477.85 g/mol, XLogP of -0.48, 13 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;(2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;9-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylethylamino)purine-2-carbonitrile is sourced from PubChem (CID 159354822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).