3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid

C12H17N7O8S3 — CID 59664362

IUPAC3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid
SMILESCS(=O)(=O)NCCNc1nc(N)nc(Nc2cc(S(=O)(=O)O)ccc2OS(=O)O)n1
InChIInChI=1S/C12H17N7O8S3/c1-29(22,23)15-5-4-14-11-17-10(13)18-12(19-11)16-8-6-7(30(24,25)26)2-3-9(8)27-28(20)21/h2-3,6,15H,4-5H2,1H3,(H,20,21)(H,24,25,26)(H4,13,14,16,17,18,19)
InChIKeyGFPFNKJSEVUQQL-UHFFFAOYSA-N
MW483.51 g/mol
LogP-1.08
Rot. Bonds10

About 3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid

3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid (PubChem CID 59664362) has the molecular formula C12H17N7O8S3 and a molecular weight of 483.51 g/mol. Its IUPAC name is 3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid.

Molecular Properties

Compound Name3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid
PubChem CID59664362
Molecular FormulaC12H17N7O8S3
Molecular Weight483.51 g/mol
Exact Mass483.03
IUPAC Name3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid
SMILESCS(=O)(=O)NCCNc1nc(N)nc(Nc2cc(S(=O)(=O)O)ccc2OS(=O)O)n1
InChIInChI=1S/C12H17N7O8S3/c1-29(22,23)15-5-4-14-11-17-10(13)18-12(19-11)16-8-6-7(30(24,25)26)2-3-9(8)27-28(20)21/h2-3,6,15H,4-5H2,1H3,(H,20,21)(H,24,25,26)(H4,13,14,16,17,18,19)
InChIKeyGFPFNKJSEVUQQL-UHFFFAOYSA-N
XLogP-1.08
TPSA235.82 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500483.51
LogP ≤ 5-1.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid?
The IUPAC name of 3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid (CID 59664362) is 3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid.
What is the SMILES notation for 3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid?
The canonical SMILES for 3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid is CS(=O)(=O)NCCNc1nc(N)nc(Nc2cc(S(=O)(=O)O)ccc2OS(=O)O)n1.
What is the InChIKey of 3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid?
The InChIKey is GFPFNKJSEVUQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7O8S3/c1-29(22,23)15-5-4-14-11-17-10(13)18-12(19-11)16-8-6-7(30(24,25)26)2-3-9(8)27-28(20)21/h2-3,6,15H,4-5H2,1H3,(H,20,21)(H,24,25,26)(H4,13,14,16,17,18,19).
What are the key properties of 3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid?
3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid has a molecular weight of 483.51 g/mol, XLogP of -1.08, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid is sourced from PubChem (CID 59664362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).