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

C35H42N10O7S — CID 70645407

IUPAC1-[(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
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]2C)on1
InChIInChI=1S/C35H42N10O7S/c1-3-22-16-27(52-43-22)30-20(2)29(47)33(51-30)45-19-37-28-31(38-25(18-46)15-21-7-5-4-6-8-21)41-34(42-32(28)45)44-14-13-24(17-44)40-35(48)39-23-9-11-26(12-10-23)53(36,49)50/h4-12,16,19-20,24-25,29-30,33,46-47H,3,13-15,17-18H2,1-2H3,(H2,36,49,50)(H,38,41,42)(H2,39,40,48)/t20-,24-,25-,29+,30-,33+/m0/s1
InChIKeyBHFCRCQKIUZBCK-KYAXFHFFSA-N
MW746.85 g/mol
LogP2.71
Rot. Bonds12

About 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

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 (PubChem CID 70645407) has the molecular formula C35H42N10O7S and a molecular weight of 746.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID70645407
Molecular FormulaC35H42N10O7S
Molecular Weight746.85 g/mol
Exact Mass746.30
IUPAC Name1-[(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
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]2C)on1
InChIInChI=1S/C35H42N10O7S/c1-3-22-16-27(52-43-22)30-20(2)29(47)33(51-30)45-19-37-28-31(38-25(18-46)15-21-7-5-4-6-8-21)41-34(42-32(28)45)44-14-13-24(17-44)40-35(48)39-23-9-11-26(12-10-23)53(36,49)50/h4-12,16,19-20,24-25,29-30,33,46-47H,3,13-15,17-18H2,1-2H3,(H2,36,49,50)(H,38,41,42)(H2,39,40,48)/t20-,24-,25-,29+,30-,33+/m0/s1
InChIKeyBHFCRCQKIUZBCK-KYAXFHFFSA-N
XLogP2.71
TPSA235.88 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.85
LogP ≤ 52.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

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
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-[(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
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[3-[(4-sulfamoylphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride
CID 66631208
1,3-bis[(3R)-1-[9-[(1R,2S,3R,4S)-4-(3-ethyl-2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]urea
CID 87464467
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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]2C)on1.
What is the InChIKey of 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?
The InChIKey is BHFCRCQKIUZBCK-KYAXFHFFSA-N. The full InChI is InChI=1S/C35H42N10O7S/c1-3-22-16-27(52-43-22)30-20(2)29(47)33(51-30)45-19-37-28-31(38-25(18-46)15-21-7-5-4-6-8-21)41-34(42-32(28)45)44-14-13-24(17-44)40-35(48)39-23-9-11-26(12-10-23)53(36,49)50/h4-12,16,19-20,24-25,29-30,33,46-47H,3,13-15,17-18H2,1-2H3,(H2,36,49,50)(H,38,41,42)(H2,39,40,48)/t20-,24-,25-,29+,30-,33+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 746.85 g/mol, XLogP of 2.71, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70645407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).