9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile

C22H20N6O4 — CID 59875466

IUPAC9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile
SMILESN#Cc1nc(NCc2cccc3ccccc23)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C22H20N6O4/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/h1-7,11,15,18-19,22,29-31H,9-10H2,(H,24,26,27)/t15-,18-,19-,22-/m1/s1
InChIKeyPCRNDHAAONCLKJ-CIVUBGFFSA-N
MW432.44 g/mol
LogP1.07
Rot. Bonds5

About 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile

9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile (PubChem CID 59875466) has the molecular formula C22H20N6O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile.

Molecular Properties

Compound Name9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile
PubChem CID59875466
Molecular FormulaC22H20N6O4
Molecular Weight432.44 g/mol
Exact Mass432.15
IUPAC Name9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile
SMILESN#Cc1nc(NCc2cccc3ccccc23)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C22H20N6O4/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/h1-7,11,15,18-19,22,29-31H,9-10H2,(H,24,26,27)/t15-,18-,19-,22-/m1/s1
InChIKeyPCRNDHAAONCLKJ-CIVUBGFFSA-N
XLogP1.07
TPSA149.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

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)-2-(hydroxymethyl)-5-[2-(3-hydroxypropylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 46875677
9-[5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile
CID 142057184
(3R,4S,5R)-2-[2-(cyclohexylmethylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876378
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
6-(naphthalen-1-ylmethylamino)-9-[5-(nitrosomethyl)oxolan-2-yl]purine-2-carbonitrile
CID 142057186
(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
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 10252303
4-hydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]benzamide
CID 11071465

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile?
The IUPAC name of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile (CID 59875466) is 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile.
What is the SMILES notation for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile?
The canonical SMILES for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile is N#Cc1nc(NCc2cccc3ccccc23)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile?
The InChIKey is PCRNDHAAONCLKJ-CIVUBGFFSA-N. The full InChI is InChI=1S/C22H20N6O4/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/h1-7,11,15,18-19,22,29-31H,9-10H2,(H,24,26,27)/t15-,18-,19-,22-/m1/s1.
What are the key properties of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile?
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile has a molecular weight of 432.44 g/mol, XLogP of 1.07, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile is sourced from PubChem (CID 59875466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).