(2S,4S)-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-(4-phenylphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylic acid

C29H32N6O5S — CID 45270528

IUPAC(2S,4S)-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-(4-phenylphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](SC[C@H]2O[C@@H](n3cnc4c(NCCc5ccc(-c6ccccc6)cc5)ncnc43)[C@H](O)[C@@H]2O)CN1
InChIInChI=1S/C29H32N6O5S/c36-24-22(14-41-20-12-21(29(38)39)31-13-20)40-28(25(24)37)35-16-34-23-26(32-15-33-27(23)35)30-11-10-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9,15-16,20-22,24-25,28,31,36-37H,10-14H2,(H,38,39)(H,30,32,33)/t20-,21-,22+,24+,25+,28+/m0/s1
InChIKeyIEFYFVPAOMYINX-OGFANMSHSA-N
MW576.68 g/mol
LogP2.32
Rot. Bonds10

About (2S,4S)-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-(4-phenylphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-(4-phenylphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylic acid (PubChem CID 45270528) has the molecular formula C29H32N6O5S and a molecular weight of 576.68 g/mol. Its IUPAC name is (2S,4S)-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-(4-phenylphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-(4-phenylphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylic acid
PubChem CID45270528
Molecular FormulaC29H32N6O5S
Molecular Weight576.68 g/mol
Exact Mass576.22
IUPAC Name(2S,4S)-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-(4-phenylphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](SC[C@H]2O[C@@H](n3cnc4c(NCCc5ccc(-c6ccccc6)cc5)ncnc43)[C@H](O)[C@@H]2O)CN1
InChIInChI=1S/C29H32N6O5S/c36-24-22(14-41-20-12-21(29(38)39)31-13-20)40-28(25(24)37)35-16-34-23-26(32-15-33-27(23)35)30-11-10-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9,15-16,20-22,24-25,28,31,36-37H,10-14H2,(H,38,39)(H,30,32,33)/t20-,21-,22+,24+,25+,28+/m0/s1
InChIKeyIEFYFVPAOMYINX-OGFANMSHSA-N
XLogP2.32
TPSA154.65 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.68
LogP ≤ 52.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2S,4S)-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-(4-phenylphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S,4S)-4-[[(2S,3S,4R,5R)-5-[2-chloro-6-[2-(4-phenylphenyl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylic acid
CID 45273103
(2R,3S,4R,5R)-2-(aminomethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;hydrochloride
CID 121486836
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 122207763
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-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 67589331
6-[[9-[(2R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]hexanoic acid
CID 164771340
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 153099024
(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(4-phenylbutylamino)purin-9-yl]oxolane-2-carboxamide
CID 164622009
(2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 154430284
(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
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-(4-phenylphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-(4-phenylphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylic acid (CID 45270528) is (2S,4S)-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-(4-phenylphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-(4-phenylphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-(4-phenylphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](SC[C@H]2O[C@@H](n3cnc4c(NCCc5ccc(-c6ccccc6)cc5)ncnc43)[C@H](O)[C@@H]2O)CN1.
What is the InChIKey of (2S,4S)-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-(4-phenylphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IEFYFVPAOMYINX-OGFANMSHSA-N. The full InChI is InChI=1S/C29H32N6O5S/c36-24-22(14-41-20-12-21(29(38)39)31-13-20)40-28(25(24)37)35-16-34-23-26(32-15-33-27(23)35)30-11-10-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9,15-16,20-22,24-25,28,31,36-37H,10-14H2,(H,38,39)(H,30,32,33)/t20-,21-,22+,24+,25+,28+/m0/s1.
What are the key properties of (2S,4S)-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-(4-phenylphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-(4-phenylphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylic acid has a molecular weight of 576.68 g/mol, XLogP of 2.32, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-(4-phenylphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 45270528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).