1-[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea

C34H40N10O8S — CID 67541622

IUPAC1-[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea
SMILESCCc1cc([C@H]2O[C@@H](n3cnc4c(N[C@H](CO)Cc5ccccc5)nc(N5CC[C@@H](NC(=O)Nc6ccc(S(N)(=O)=O)cc6)C5)nc43)[C@@H](O)[C@@H]2O)on1
InChIInChI=1S/C34H40N10O8S/c1-2-20-15-25(52-42-20)29-27(46)28(47)32(51-29)44-18-36-26-30(37-23(17-45)14-19-6-4-3-5-7-19)40-33(41-31(26)44)43-13-12-22(16-43)39-34(48)38-21-8-10-24(11-9-21)53(35,49)50/h3-11,15,18,22-23,27-29,32,45-47H,2,12-14,16-17H2,1H3,(H2,35,49,50)(H,37,40,41)(H2,38,39,48)/t22-,23+,27+,28+,29-,32-/m1/s1
InChIKeyIOLSUTGOMGEACN-AJKJJUBMSA-N
MW748.82 g/mol
LogP1.43
Rot. Bonds12

About 1-[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea

1-[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea (PubChem CID 67541622) has the molecular formula C34H40N10O8S and a molecular weight of 748.82 g/mol. Its IUPAC name is 1-[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea
PubChem CID67541622
Molecular FormulaC34H40N10O8S
Molecular Weight748.82 g/mol
Exact Mass748.28
IUPAC Name1-[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea
SMILESCCc1cc([C@H]2O[C@@H](n3cnc4c(N[C@H](CO)Cc5ccccc5)nc(N5CC[C@@H](NC(=O)Nc6ccc(S(N)(=O)=O)cc6)C5)nc43)[C@@H](O)[C@@H]2O)on1
InChIInChI=1S/C34H40N10O8S/c1-2-20-15-25(52-42-20)29-27(46)28(47)32(51-29)44-18-36-26-30(37-23(17-45)14-19-6-4-3-5-7-19)40-33(41-31(26)44)43-13-12-22(16-43)39-34(48)38-21-8-10-24(11-9-21)53(35,49)50/h3-11,15,18,22-23,27-29,32,45-47H,2,12-14,16-17H2,1H3,(H2,35,49,50)(H,37,40,41)(H2,38,39,48)/t22-,23+,27+,28+,29-,32-/m1/s1
InChIKeyIOLSUTGOMGEACN-AJKJJUBMSA-N
XLogP1.43
TPSA256.11 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.82
LogP ≤ 51.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze 1-[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea with MolForge

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Related Compounds

1-[1-[9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea
CID 69116415
1-[(3S)-1-[9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3-hydroxy-4-methyloxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea
CID 70645407
1-[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[2-(2-hydroxyethyl)tetrazol-5-yl]oxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea
CID 59496971
1-[(3R)-1-[6-[N-[2,2-bis(4-hydroxyphenyl)ethyl]-4-hydroxyanilino]-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[3-(hydroxymethyl)-1,2-oxazol-5-yl]oxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea
CID 88861298
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
1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-4-ylmethyl)urea
CID 68967271
1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea
CID 68831396
1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid
CID 68831395
1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-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-[(3-hydroxyphenyl)methyl]urea
CID 24946905
(2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-6-(thian-4-ylamino)purin-9-yl]oxolane-3,4-diol
CID 70141243
(2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[6-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-[2-(pyridin-2-ylamino)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 70140668
(2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol
CID 70141725

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea (CID 67541622) is 1-[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea is CCc1cc([C@H]2O[C@@H](n3cnc4c(N[C@H](CO)Cc5ccccc5)nc(N5CC[C@@H](NC(=O)Nc6ccc(S(N)(=O)=O)cc6)C5)nc43)[C@@H](O)[C@@H]2O)on1.
What is the InChIKey of 1-[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea?
The InChIKey is IOLSUTGOMGEACN-AJKJJUBMSA-N. The full InChI is InChI=1S/C34H40N10O8S/c1-2-20-15-25(52-42-20)29-27(46)28(47)32(51-29)44-18-36-26-30(37-23(17-45)14-19-6-4-3-5-7-19)40-33(41-31(26)44)43-13-12-22(16-43)39-34(48)38-21-8-10-24(11-9-21)53(35,49)50/h3-11,15,18,22-23,27-29,32,45-47H,2,12-14,16-17H2,1H3,(H2,35,49,50)(H,37,40,41)(H2,38,39,48)/t22-,23+,27+,28+,29-,32-/m1/s1.
What are the key properties of 1-[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea?
1-[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 748.82 g/mol, XLogP of 1.43, 12 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 67541622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).