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

C33H30Ac6ClN11O8 — CID 157341896

IUPACactinium;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
SMILESN#Cc1nc(Cl)c2ncn(C3O[C@H](CO)C(O)C3O)c2n1.N#Cc1nc(NCc2cccc3ccccc23)c2ncn(C3O[C@H](CO)C(O)C3O)c2n1.[Ac].[Ac].[Ac].[Ac].[Ac].[Ac]
InChIInChI=1S/C22H20N6O4.C11H10ClN5O4.6Ac/c23-8-16-26-20(24-9-13-6-3-5-12-4-1-2-7-14(12)13)17-21(27-16)28(11-25-17)22-19(31)18(30)15(10-29)32-22;12-9-6-10(16-5(1-13)15-9)17(3-14-6)11-8(20)7(19)4(2-18)21-11;;;;;;/h1-7,11,15,18-19,22,29-31H,9-10H2,(H,24,26,27);3-4,7-8,11,18-20H,2H2;;;;;;/t15-,18?,19?,22?;4-,7?,8?,11?;;;;;;/m11....../s1
InChIKeyGAVGWWXPGVHGAG-LQGUIOQBSA-N
MW2106.12 g/mol
LogP0.04
Rot. Bonds7

About 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

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 (PubChem CID 157341896) has the molecular formula C33H30Ac6ClN11O8 and a molecular weight of 2106.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameactinium;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
PubChem CID157341896
Molecular FormulaC33H30Ac6ClN11O8
Molecular Weight2106.12 g/mol
Exact Mass2105.36
IUPAC Nameactinium;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
SMILESN#Cc1nc(Cl)c2ncn(C3O[C@H](CO)C(O)C3O)c2n1.N#Cc1nc(NCc2cccc3ccccc23)c2ncn(C3O[C@H](CO)C(O)C3O)c2n1.[Ac].[Ac].[Ac].[Ac].[Ac].[Ac]
InChIInChI=1S/C22H20N6O4.C11H10ClN5O4.6Ac/c23-8-16-26-20(24-9-13-6-3-5-12-4-1-2-7-14(12)13)17-21(27-16)28(11-25-17)22-19(31)18(30)15(10-29)32-22;12-9-6-10(16-5(1-13)15-9)17(3-14-6)11-8(20)7(19)4(2-18)21-11;;;;;;/h1-7,11,15,18-19,22,29-31H,9-10H2,(H,24,26,27);3-4,7-8,11,18-20H,2H2;;;;;;/t15-,18?,19?,22?;4-,7?,8?,11?;;;;;;/m11....../s1
InChIKeyGAVGWWXPGVHGAG-LQGUIOQBSA-N
XLogP0.04
TPSA286.65 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002106.12
LogP ≤ 50.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Analyze 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 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
(2R,3S,4R)-2-(hydroxymethyl)-5-[2-(3-hydroxypropylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 46875677
(3R,4S,5R)-2-[2-(cyclohexylmethylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876378
9-[5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile
CID 142057184
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
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399428
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-(pyren-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 89211978
actinium;(2R,3R,4S,5R)-2-(2,6-dichloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59060553
6-(naphthalen-1-ylmethylamino)-9-[5-(nitrosomethyl)oxolan-2-yl]purine-2-carbonitrile
CID 142057186
(3R,4S,5R)-2-[6-[(3-amino-2-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754867
(2R,3R,4S,5R)-2-[2-amino-6-[(2-methoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10001156
(2R,3R,4S,5R)-2-[6-[(2-aminophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754711

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1nc(Cl)c2ncn(C3O[C@H](CO)C(O)C3O)c2n1.N#Cc1nc(NCc2cccc3ccccc23)c2ncn(C3O[C@H](CO)C(O)C3O)c2n1.[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].
What is the InChIKey of 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?
The InChIKey is GAVGWWXPGVHGAG-LQGUIOQBSA-N. The full InChI is InChI=1S/C22H20N6O4.C11H10ClN5O4.6Ac/c23-8-16-26-20(24-9-13-6-3-5-12-4-1-2-7-14(12)13)17-21(27-16)28(11-25-17)22-19(31)18(30)15(10-29)32-22;12-9-6-10(16-5(1-13)15-9)17(3-14-6)11-8(20)7(19)4(2-18)21-11;;;;;;/h1-7,11,15,18-19,22,29-31H,9-10H2,(H,24,26,27);3-4,7-8,11,18-20H,2H2;;;;;;/t15-,18?,19?,22?;4-,7?,8?,11?;;;;;;/m11....../s1.
What are the key properties of 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?
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 has a molecular weight of 2106.12 g/mol, XLogP of 0.04, 7 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157341896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).