(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyrrolidin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;hydrochloride

C35H45ClN10O5 — CID 68964061

IUPAC(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyrrolidin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;hydrochloride
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)NC5CCNC5)C4)nc32)[C@H](O)[C@@H]1O.Cl
InChIInChI=1S/C35H44N10O5.ClH/c1-2-37-32(48)29-27(46)28(47)33(50-29)45-20-39-26-30(38-18-25(21-9-5-3-6-10-21)22-11-7-4-8-12-22)42-34(43-31(26)45)44-16-14-24(19-44)41-35(49)40-23-13-15-36-17-23;/h3-12,20,23-25,27-29,33,36,46-47H,2,13-19H2,1H3,(H,37,48)(H,38,42,43)(H2,40,41,49);1H/t23?,24-,27+,28-,29+,33-;/m1./s1
InChIKeyXGXKJQOZKUGZOG-VNMSNOOISA-N
MW721.26 g/mol
LogP1.49
Rot. Bonds11

About (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyrrolidin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;hydrochloride

(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyrrolidin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;hydrochloride (PubChem CID 68964061) has the molecular formula C35H45ClN10O5 and a molecular weight of 721.26 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyrrolidin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyrrolidin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;hydrochloride
PubChem CID68964061
Molecular FormulaC35H45ClN10O5
Molecular Weight721.26 g/mol
Exact Mass720.33
IUPAC Name(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyrrolidin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;hydrochloride
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)NC5CCNC5)C4)nc32)[C@H](O)[C@@H]1O.Cl
InChIInChI=1S/C35H44N10O5.ClH/c1-2-37-32(48)29-27(46)28(47)33(50-29)45-20-39-26-30(38-18-25(21-9-5-3-6-10-21)22-11-7-4-8-12-22)42-34(43-31(26)45)44-16-14-24(19-44)41-35(49)40-23-13-15-36-17-23;/h3-12,20,23-25,27-29,33,36,46-47H,2,13-19H2,1H3,(H,37,48)(H,38,42,43)(H2,40,41,49);1H/t23?,24-,27+,28-,29+,33-;/m1./s1
InChIKeyXGXKJQOZKUGZOG-VNMSNOOISA-N
XLogP1.49
TPSA190.82 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500721.26
LogP ≤ 51.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyrrolidin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;hydrochloride with MolForge

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Related Compounds

(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;hydrochloride
CID 25027673
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3S)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 11848897
tert-butyl N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate
CID 66645846
1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid
CID 25028277
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 66630461
N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[[2-(4-methoxyphenyl)-2-phenylethyl]amino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]cyclopentyl]propanamide
CID 68921212
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]pyrrolidin-1-yl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid
CID 123976458
(2S,3S,4R,5R)-5-[2-(4-aminoimidazol-1-yl)-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 66630806
[(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 66630462
tert-butyl (2R)-2-amino-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidine-3-carboxylate
CID 66629739
1-[(3S)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]propan-2-one
CID 158953040
N-[(1S,2R,3S,4R)-4-[2-[(3S)-3-[[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]cyclohexyl]carbamoylamino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 59418873

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyrrolidin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyrrolidin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;hydrochloride (CID 68964061) is (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyrrolidin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyrrolidin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyrrolidin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;hydrochloride is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)NC5CCNC5)C4)nc32)[C@H](O)[C@@H]1O.Cl.
What is the InChIKey of (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyrrolidin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;hydrochloride?
The InChIKey is XGXKJQOZKUGZOG-VNMSNOOISA-N. The full InChI is InChI=1S/C35H44N10O5.ClH/c1-2-37-32(48)29-27(46)28(47)33(50-29)45-20-39-26-30(38-18-25(21-9-5-3-6-10-21)22-11-7-4-8-12-22)42-34(43-31(26)45)44-16-14-24(19-44)41-35(49)40-23-13-15-36-17-23;/h3-12,20,23-25,27-29,33,36,46-47H,2,13-19H2,1H3,(H,37,48)(H,38,42,43)(H2,40,41,49);1H/t23?,24-,27+,28-,29+,33-;/m1./s1.
What are the key properties of (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyrrolidin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;hydrochloride?
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyrrolidin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;hydrochloride has a molecular weight of 721.26 g/mol, XLogP of 1.49, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyrrolidin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 68964061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).