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

C32H39N13O8S — CID 59496971

IUPAC1-[(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
SMILESNS(=O)(=O)c1ccc(NC(=O)N[C@@H]2CCN(c3nc(N[C@H](CO)Cc4ccccc4)c4ncn([C@@H]5O[C@H](c6nnn(CCO)n6)[C@@H](O)[C@H]5O)c4n3)C2)cc1
InChIInChI=1S/C32H39N13O8S/c33-54(51,52)22-8-6-19(7-9-22)36-32(50)37-20-10-11-43(15-20)31-38-27(35-21(16-47)14-18-4-2-1-3-5-18)23-29(39-31)44(17-34-23)30-25(49)24(48)26(53-30)28-40-42-45(41-28)12-13-46/h1-9,17,20-21,24-26,30,46-49H,10-16H2,(H2,33,51,52)(H,35,38,39)(H2,36,37,50)/t20-,21+,24+,25-,26+,30-/m1/s1
InChIKeyBHWXRSTUNUOKFW-FRIFUICCSA-N
MW765.81 g/mol
LogP-1.14
Rot. Bonds13

About 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

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 (PubChem CID 59496971) has the molecular formula C32H39N13O8S and a molecular weight of 765.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID59496971
Molecular FormulaC32H39N13O8S
Molecular Weight765.81 g/mol
Exact Mass765.28
IUPAC Name1-[(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
SMILESNS(=O)(=O)c1ccc(NC(=O)N[C@@H]2CCN(c3nc(N[C@H](CO)Cc4ccccc4)c4ncn([C@@H]5O[C@H](c6nnn(CCO)n6)[C@@H](O)[C@H]5O)c4n3)C2)cc1
InChIInChI=1S/C32H39N13O8S/c33-54(51,52)22-8-6-19(7-9-22)36-32(50)37-20-10-11-43(15-20)31-38-27(35-21(16-47)14-18-4-2-1-3-5-18)23-29(39-31)44(17-34-23)30-25(49)24(48)26(53-30)28-40-42-45(41-28)12-13-46/h1-9,17,20-21,24-26,30,46-49H,10-16H2,(H2,33,51,52)(H,35,38,39)(H2,36,37,50)/t20-,21+,24+,25-,26+,30-/m1/s1
InChIKeyBHWXRSTUNUOKFW-FRIFUICCSA-N
XLogP-1.14
TPSA293.91 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.81
LogP ≤ 5-1.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Analyze 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 with MolForge

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Launch Full Analysis

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-[(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-[1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea
CID 67542601
1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea
CID 24946208
1-[(3R)-1-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[2-(2-hydroxyethyl)tetrazol-5-yl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea
CID 67542515
1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[2-(2-hydroxyethyl)tetrazol-5-yl]oxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea
CID 67542118
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
(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(pyrrolidin-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 70099154
(2R,3R,4S,5R)-2-[2,6-bis[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol
CID 70097955
(2R,5R)-2-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
CID 70869073
(2R,3R,4S,5R)-2-[6-amino-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
CID 10184455

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NS(=O)(=O)c1ccc(NC(=O)N[C@@H]2CCN(c3nc(N[C@H](CO)Cc4ccccc4)c4ncn([C@@H]5O[C@H](c6nnn(CCO)n6)[C@@H](O)[C@H]5O)c4n3)C2)cc1.
What is the InChIKey of 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?
The InChIKey is BHWXRSTUNUOKFW-FRIFUICCSA-N. The full InChI is InChI=1S/C32H39N13O8S/c33-54(51,52)22-8-6-19(7-9-22)36-32(50)37-20-10-11-43(15-20)31-38-27(35-21(16-47)14-18-4-2-1-3-5-18)23-29(39-31)44(17-34-23)30-25(49)24(48)26(53-30)28-40-42-45(41-28)12-13-46/h1-9,17,20-21,24-26,30,46-49H,10-16H2,(H2,33,51,52)(H,35,38,39)(H2,36,37,50)/t20-,21+,24+,25-,26+,30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 765.81 g/mol, XLogP of -1.14, 13 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59496971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).