(3R)-3-azido-4-[[(2R)-2-azido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid

C8H16N6O4S4 — CID 121284666

IUPAC(3R)-3-azido-4-[[(2R)-2-azido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid
SMILES[N-]=[N+]=N[C@H](CCS(=O)O)CSSC[C@@H](CCS(=O)O)N=[N+]=[N-]
InChIInChI=1S/C8H16N6O4S4/c9-13-11-7(1-3-21(15)16)5-19-20-6-8(12-14-10)2-4-22(17)18/h7-8H,1-6H2,(H,15,16)(H,17,18)/t7-,8-/m1/s1
InChIKeyJJSDLWYIMGNTHJ-HTQZYQBOSA-N
MW388.52 g/mol
LogP2.95
Rot. Bonds13

About (3R)-3-azido-4-[[(2R)-2-azido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid

(3R)-3-azido-4-[[(2R)-2-azido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid (PubChem CID 121284666) has the molecular formula C8H16N6O4S4 and a molecular weight of 388.52 g/mol. Its IUPAC name is (3R)-3-azido-4-[[(2R)-2-azido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid.

Molecular Properties

Compound Name(3R)-3-azido-4-[[(2R)-2-azido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid
PubChem CID121284666
Molecular FormulaC8H16N6O4S4
Molecular Weight388.52 g/mol
Exact Mass388.01
IUPAC Name(3R)-3-azido-4-[[(2R)-2-azido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid
SMILES[N-]=[N+]=N[C@H](CCS(=O)O)CSSC[C@@H](CCS(=O)O)N=[N+]=[N-]
InChIInChI=1S/C8H16N6O4S4/c9-13-11-7(1-3-21(15)16)5-19-20-6-8(12-14-10)2-4-22(17)18/h7-8H,1-6H2,(H,15,16)(H,17,18)/t7-,8-/m1/s1
InChIKeyJJSDLWYIMGNTHJ-HTQZYQBOSA-N
XLogP2.95
TPSA172.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (3R)-3-azido-4-[[(2R)-2-azido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid with MolForge

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Launch Full Analysis

Related Compounds

amino 4-[(4-aminooxysulfinyl-2-azidobutyl)disulfanyl]-3-azidobutane-1-sulfinate
CID 174363181
(2R,3R)-2,3-diazido-4-[[(2R,3R)-2,3-diazido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid
CID 121284669
(2R,3R)-3-amino-4-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]-2-azidobutane-1-sulfinic acid
CID 130358069
(2R,3R)-3-amino-4-[2-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]-2-azidobutane-1-sulfinic acid
CID 130358081
disodium;(2S,3S)-2,3-diazido-4-[2-[[(2S,3S)-2,3-diazido-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate
CID 140807799
3-azidopentanedioic acid
CID 150148119
1-azidododecane-1-sulfinic acid
CID 174505373
ethane-1,2-disulfinic acid
CID 15180980
3-azidopentane
CID 19966832
2-azido-4-methylsulfanylbutan-1-ol
CID 130004794
2-(2-azido-3-tert-butylsulfanylpropyl)sulfanyl-2-methylpropane
CID 71669757
carbanide;3-methylbutane-1-sulfinic acid;yttrium
CID 20602902

Frequently Asked Questions

What is the IUPAC name of (3R)-3-azido-4-[[(2R)-2-azido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid?
The IUPAC name of (3R)-3-azido-4-[[(2R)-2-azido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid (CID 121284666) is (3R)-3-azido-4-[[(2R)-2-azido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid.
What is the SMILES notation for (3R)-3-azido-4-[[(2R)-2-azido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid?
The canonical SMILES for (3R)-3-azido-4-[[(2R)-2-azido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid is [N-]=[N+]=N[C@H](CCS(=O)O)CSSC[C@@H](CCS(=O)O)N=[N+]=[N-].
What is the InChIKey of (3R)-3-azido-4-[[(2R)-2-azido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid?
The InChIKey is JJSDLWYIMGNTHJ-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H16N6O4S4/c9-13-11-7(1-3-21(15)16)5-19-20-6-8(12-14-10)2-4-22(17)18/h7-8H,1-6H2,(H,15,16)(H,17,18)/t7-,8-/m1/s1.
What are the key properties of (3R)-3-azido-4-[[(2R)-2-azido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid?
(3R)-3-azido-4-[[(2R)-2-azido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid has a molecular weight of 388.52 g/mol, XLogP of 2.95, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-azido-4-[[(2R)-2-azido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid is sourced from PubChem (CID 121284666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).