1-cyano-2-[(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]-1-(3-sulfamoylphenyl)guanidine

C38H41N15O5S — CID 87636604

IUPAC1-cyano-2-[(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]-1-(3-sulfamoylphenyl)guanidine
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](/N=C(\N)N(C#N)c6cccc(S(N)(=O)=O)c6)C5)nc43)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C38H41N15O5S/c1-2-53-48-34(47-49-53)32-30(54)31(55)36(58-32)52-22-43-29-33(42-19-28(23-10-5-3-6-11-23)24-12-7-4-8-13-24)45-38(46-35(29)52)50-17-16-25(20-50)44-37(40)51(21-39)26-14-9-15-27(18-26)59(41,56)57/h3-15,18,22,25,28,30-32,36,54-55H,2,16-17,19-20H2,1H3,(H2,40,44)(H2,41,56,57)(H,42,45,46)/t25-,30+,31-,32+,36-/m1/s1
InChIKeyILJKOVRASXFVOV-XLTDSYGYSA-N
MW819.91 g/mol
LogP1.60
Rot. Bonds12

About 1-cyano-2-[(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]-1-(3-sulfamoylphenyl)guanidine

1-cyano-2-[(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]-1-(3-sulfamoylphenyl)guanidine (PubChem CID 87636604) has the molecular formula C38H41N15O5S and a molecular weight of 819.91 g/mol. Its IUPAC name is 1-cyano-2-[(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]-1-(3-sulfamoylphenyl)guanidine.

Molecular Properties

Compound Name1-cyano-2-[(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]-1-(3-sulfamoylphenyl)guanidine
PubChem CID87636604
Molecular FormulaC38H41N15O5S
Molecular Weight819.91 g/mol
Exact Mass819.31
IUPAC Name1-cyano-2-[(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]-1-(3-sulfamoylphenyl)guanidine
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](/N=C(\N)N(C#N)c6cccc(S(N)(=O)=O)c6)C5)nc43)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C38H41N15O5S/c1-2-53-48-34(47-49-53)32-30(54)31(55)36(58-32)52-22-43-29-33(42-19-28(23-10-5-3-6-11-23)24-12-7-4-8-13-24)45-38(46-35(29)52)50-17-16-25(20-50)44-37(40)51(21-39)26-14-9-15-27(18-26)59(41,56)57/h3-15,18,22,25,28,30-32,36,54-55H,2,16-17,19-20H2,1H3,(H2,40,44)(H2,41,56,57)(H,42,45,46)/t25-,30+,31-,32+,36-/m1/s1
InChIKeyILJKOVRASXFVOV-XLTDSYGYSA-N
XLogP1.60
TPSA277.73 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.91
LogP ≤ 51.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[(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]-1-(3-sulfamoylphenyl)guanidine?
The IUPAC name of 1-cyano-2-[(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]-1-(3-sulfamoylphenyl)guanidine (CID 87636604) is 1-cyano-2-[(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]-1-(3-sulfamoylphenyl)guanidine.
What is the SMILES notation for 1-cyano-2-[(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]-1-(3-sulfamoylphenyl)guanidine?
The canonical SMILES for 1-cyano-2-[(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]-1-(3-sulfamoylphenyl)guanidine is CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](/N=C(\N)N(C#N)c6cccc(S(N)(=O)=O)c6)C5)nc43)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of 1-cyano-2-[(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]-1-(3-sulfamoylphenyl)guanidine?
The InChIKey is ILJKOVRASXFVOV-XLTDSYGYSA-N. The full InChI is InChI=1S/C38H41N15O5S/c1-2-53-48-34(47-49-53)32-30(54)31(55)36(58-32)52-22-43-29-33(42-19-28(23-10-5-3-6-11-23)24-12-7-4-8-13-24)45-38(46-35(29)52)50-17-16-25(20-50)44-37(40)51(21-39)26-14-9-15-27(18-26)59(41,56)57/h3-15,18,22,25,28,30-32,36,54-55H,2,16-17,19-20H2,1H3,(H2,40,44)(H2,41,56,57)(H,42,45,46)/t25-,30+,31-,32+,36-/m1/s1.
What are the key properties of 1-cyano-2-[(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]-1-(3-sulfamoylphenyl)guanidine?
1-cyano-2-[(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]-1-(3-sulfamoylphenyl)guanidine has a molecular weight of 819.91 g/mol, XLogP of 1.60, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[(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]-1-(3-sulfamoylphenyl)guanidine is sourced from PubChem (CID 87636604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).