(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

C29H31ClN6O5S — CID 45273103

IUPAC(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
SMILESO=C(O)[C@@H]1C[C@H](SC[C@H]2O[C@@H](n3cnc4c(NCCc5ccc(-c6ccccc6)cc5)nc(Cl)nc43)[C@H](O)[C@@H]2O)CN1
InChIInChI=1S/C29H31ClN6O5S/c30-29-34-25(31-11-10-16-6-8-18(9-7-16)17-4-2-1-3-5-17)22-26(35-29)36(15-33-22)27-24(38)23(37)21(41-27)14-42-19-12-20(28(39)40)32-13-19/h1-9,15,19-21,23-24,27,32,37-38H,10-14H2,(H,39,40)(H,31,34,35)/t19-,20-,21+,23+,24+,27+/m0/s1
InChIKeyJUNARBZTVSAGMF-ODXIBGGOSA-N
MW611.12 g/mol
LogP2.97
Rot. Bonds10

About (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

(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 (PubChem CID 45273103) has the molecular formula C29H31ClN6O5S and a molecular weight of 611.12 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID45273103
Molecular FormulaC29H31ClN6O5S
Molecular Weight611.12 g/mol
Exact Mass610.18
IUPAC Name(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
SMILESO=C(O)[C@@H]1C[C@H](SC[C@H]2O[C@@H](n3cnc4c(NCCc5ccc(-c6ccccc6)cc5)nc(Cl)nc43)[C@H](O)[C@@H]2O)CN1
InChIInChI=1S/C29H31ClN6O5S/c30-29-34-25(31-11-10-16-6-8-18(9-7-16)17-4-2-1-3-5-17)22-26(35-29)36(15-33-22)27-24(38)23(37)21(41-27)14-42-19-12-20(28(39)40)32-13-19/h1-9,15,19-21,23-24,27,32,37-38H,10-14H2,(H,39,40)(H,31,34,35)/t19-,20-,21+,23+,24+,27+/m0/s1
InChIKeyJUNARBZTVSAGMF-ODXIBGGOSA-N
XLogP2.97
TPSA154.65 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.12
LogP ≤ 52.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Related Compounds

(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
methyl 4-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylate
CID 87771710
2-amino-4-[[(2S,3S,4R,5R)-5-[2-chloro-6-(3-phenylpropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
CID 24947951
4-[[[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzoic acid
CID 169149842
2-amino-4-[[(2S,3R,4R,5R)-5-[2-chloro-6-(prop-2-enylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
CID 87771428
2-amino-4-[[(2S,3R,4R,5R)-5-[2-chloro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
CID 87771661
(2R,3S,4R,5R)-2-(aminomethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;hydrochloride
CID 121486836
[[5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 146474576
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
2-chloro-9-cyclopentyl-N-(3-phenylpropyl)purin-6-amine
CID 18473321
3-[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propylphosphonic acid
CID 162667721

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)[C@@H]1C[C@H](SC[C@H]2O[C@@H](n3cnc4c(NCCc5ccc(-c6ccccc6)cc5)nc(Cl)nc43)[C@H](O)[C@@H]2O)CN1.
What is the InChIKey of (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?
The InChIKey is JUNARBZTVSAGMF-ODXIBGGOSA-N. The full InChI is InChI=1S/C29H31ClN6O5S/c30-29-34-25(31-11-10-16-6-8-18(9-7-16)17-4-2-1-3-5-17)22-26(35-29)36(15-33-22)27-24(38)23(37)21(41-27)14-42-19-12-20(28(39)40)32-13-19/h1-9,15,19-21,23-24,27,32,37-38H,10-14H2,(H,39,40)(H,31,34,35)/t19-,20-,21+,23+,24+,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 611.12 g/mol, XLogP of 2.97, 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)-5-[2-chloro-6-[2-(4-phenylphenyl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 45273103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).