CID 88509322

C27H27AsN9O12S2 — CID 88509322

IUPAC—
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1.COc1nc(C)nc([As]C(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1
InChIInChI=1S/C14H15N5O6S.C13H12AsN4O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2;1-7-15-11(17-13(16-7)24-2)14-12(21)18-25(22,23)9-6-4-3-5-8(9)10(19)20/h4-7H,1-3H3,(H2,15,16,17,18,19,21);3-6H,1-2H3,(H,18,21)(H,19,20)
InChIKeyIONBRPRNLAKAKB-UHFFFAOYSA-N
MW808.62 g/mol
LogP-0.20
Rot. Bonds11

About CID 88509322

CID 88509322 (PubChem CID 88509322) has the molecular formula C27H27AsN9O12S2 and a molecular weight of 808.62 g/mol.

Molecular Properties

Compound NameCID 88509322
PubChem CID88509322
Molecular FormulaC27H27AsN9O12S2
Molecular Weight808.62 g/mol
Exact Mass808.04
IUPAC Name—
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1.COc1nc(C)nc([As]C(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1
InChIInChI=1S/C14H15N5O6S.C13H12AsN4O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2;1-7-15-11(17-13(16-7)24-2)14-12(21)18-25(22,23)9-6-4-3-5-8(9)10(19)20/h4-7H,1-3H3,(H2,15,16,17,18,19,21);3-6H,1-2H3,(H,18,21)(H,19,20)
InChIKeyIONBRPRNLAKAKB-UHFFFAOYSA-N
XLogP-0.20
TPSA297.91 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.62
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

lithium;hydride;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 173024581
4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 137481744
4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid
CID 18402899
methyl 2-[(4-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 19812309
[2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]phenyl] N,N-dimethylsulfamate
CID 13473132
CID 88679981
CID 88679981
methyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3-methylbenzoate
CID 142673735
1-[2-(cyclopenten-1-yl)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 13097393
1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 173067641
methyl 2-[[[N'-(2-methoxycarbonylphenyl)sulfonyl-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidoyl]amino]sulfamoyl]benzoate
CID 67905489
2-[[4-(dimethoxymethyl)-6-methylpyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
CID 21274203
methyl 2-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoate
CID 13176579

Frequently Asked Questions

What is the IUPAC name of CID 88509322?
The IUPAC name of CID 88509322 (CID 88509322) is not available.
What is the SMILES notation for CID 88509322?
The canonical SMILES for CID 88509322 is COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1.COc1nc(C)nc([As]C(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1.
What is the InChIKey of CID 88509322?
The InChIKey is IONBRPRNLAKAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O6S.C13H12AsN4O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2;1-7-15-11(17-13(16-7)24-2)14-12(21)18-25(22,23)9-6-4-3-5-8(9)10(19)20/h4-7H,1-3H3,(H2,15,16,17,18,19,21);3-6H,1-2H3,(H,18,21)(H,19,20).
What are the key properties of CID 88509322?
CID 88509322 has a molecular weight of 808.62 g/mol, XLogP of -0.20, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88509322 is sourced from PubChem (CID 88509322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).