CID 87932722

C36H48AsN8O5 — CID 87932722

IUPAC—
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C[As]C(=O)NCCN(C(C)C)C(C)C)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C36H48AsN8O5/c1-6-38-34(48)31-29(46)30(47)35(50-31)45-21-41-28-32(40-20-26(24-13-9-7-10-14-24)25-15-11-8-12-16-25)42-27(43-33(28)45)19-37-36(49)39-17-18-44(22(2)3)23(4)5/h7-16,21-23,26,29-31,35,46-47H,6,17-20H2,1-5H3,(H,38,48)(H,39,49)(H,40,42,43)/t29-,30+,31-,35+/m0/s1
InChIKeyUSTCCQZLKPYDDU-XYIJYTLJSA-N
MW747.75 g/mol
LogP2.86
Rot. Bonds16

About CID 87932722

CID 87932722 (PubChem CID 87932722) has the molecular formula C36H48AsN8O5 and a molecular weight of 747.75 g/mol.

Molecular Properties

Compound NameCID 87932722
PubChem CID87932722
Molecular FormulaC36H48AsN8O5
Molecular Weight747.75 g/mol
Exact Mass747.30
IUPAC Name—
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C[As]C(=O)NCCN(C(C)C)C(C)C)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C36H48AsN8O5/c1-6-38-34(48)31-29(46)30(47)35(50-31)45-21-41-28-32(40-20-26(24-13-9-7-10-14-24)25-15-11-8-12-16-25)42-27(43-33(28)45)19-37-36(49)39-17-18-44(22(2)3)23(4)5/h7-16,21-23,26,29-31,35,46-47H,6,17-20H2,1-5H3,(H,38,48)(H,39,49)(H,40,42,43)/t29-,30+,31-,35+/m0/s1
InChIKeyUSTCCQZLKPYDDU-XYIJYTLJSA-N
XLogP2.86
TPSA166.76 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.75
LogP ≤ 52.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(sulfonylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 87889129
5-[6-(2,2-diphenylethylamino)-2-[(4-methylpentylcarbamoylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 20816812
N-(2-aminoethyl)-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide
CID 11192424
(2S,3S,4R,5R)-5-[2-[[[2-[cyclopentyl(propan-2-yl)amino]ethyl-methylcarbamoyl]amino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10233977
5-[6-(2,2-diphenylethylamino)-2-[[(4-phenylphenyl)sulfonylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 18427380
N-[2-[2-[benzyl(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide
CID 58681714
(2S,3S,4R,5R)-5-[2-(3-aminopropylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 67639912
6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[3-(pyridin-2-ylamino)propyl]purine-2-carboxamide
CID 10122494
(2S,3S,4R,5S)-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10348834
6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[3-(propan-2-ylamino)propyl]purine-2-carboxamide
CID 10211404
6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-pyrrolidin-1-ylpurine-2-carboxamide
CID 18345894
(2S,3S,4R,5R)-5-[2-[2-(diaminomethylideneamino)ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 67639690

Frequently Asked Questions

What is the IUPAC name of CID 87932722?
The IUPAC name of CID 87932722 (CID 87932722) is not available.
What is the SMILES notation for CID 87932722?
The canonical SMILES for CID 87932722 is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C[As]C(=O)NCCN(C(C)C)C(C)C)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of CID 87932722?
The InChIKey is USTCCQZLKPYDDU-XYIJYTLJSA-N. The full InChI is InChI=1S/C36H48AsN8O5/c1-6-38-34(48)31-29(46)30(47)35(50-31)45-21-41-28-32(40-20-26(24-13-9-7-10-14-24)25-15-11-8-12-16-25)42-27(43-33(28)45)19-37-36(49)39-17-18-44(22(2)3)23(4)5/h7-16,21-23,26,29-31,35,46-47H,6,17-20H2,1-5H3,(H,38,48)(H,39,49)(H,40,42,43)/t29-,30+,31-,35+/m0/s1.
What are the key properties of CID 87932722?
CID 87932722 has a molecular weight of 747.75 g/mol, XLogP of 2.86, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87932722 is sourced from PubChem (CID 87932722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).