disodium;(2S,3S)-2,3-diazido-4-[2-[[(2S,3S)-2,3-diazido-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate

C10H16N12Na2O4S6 — CID 140807799

About disodium;(2S,3S)-2,3-diazido-4-[2-[[(2S,3S)-2,3-diazido-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate

disodium;(2S,3S)-2,3-diazido-4-[2-[[(2S,3S)-2,3-diazido-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate (PubChem CID 140807799) has the molecular formula C10H16N12Na2O4S6 and a molecular weight of 606.70 g/mol. Its IUPAC name is disodium;(2S,3S)-2,3-diazido-4-[2-[[(2S,3S)-2,3-diazido-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate.

Molecular Properties

• Compound Name: disodium;(2S,3S)-2,3-diazido-4-[2-[[(2S,3S)-2,3-diazido-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate
• PubChem CID: 140807799
• Molecular Formula: C10H16N12Na2O4S6
• Molecular Weight: 606.70 g/mol
• Exact Mass: 605.95
• IUPAC Name: disodium;(2S,3S)-2,3-diazido-4-[2-[[(2S,3S)-2,3-diazido-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate
• SMILES: [N-]=[N+]=N[C@H](CSSCCSSC[C@@H](N=[N+]=[N-])[C@@H](CS(=O)[O-])N=[N+]=[N-])[C@@H](CS(=O)[O-])N=[N+]=[N-].[Na+].[Na+]
• InChI: InChI=1S/C10H18N12O4S6.2Na/c11-19-15-7(9(17-21-13)5-31(23)24)3-29-27-1-2-28-30-4-8(16-20-12)10(18-22-14)6-32(25)26;;/h7-10H,1-6H2,(H,23,24)(H,25,26);;/q;2*+1/p-2/t7-,8-,9-,10-;;/m1../s1
• InChIKey: FFBQJMMPHRSNJL-XYSQQLOGSA-L
• XLogP: -1.77
• TPSA: 275.30 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.70
LogP ≤ 5	-1.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of disodium;(2S,3S)-2,3-diazido-4-[2-[[(2S,3S)-2,3-diazido-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate?

The IUPAC name of disodium;(2S,3S)-2,3-diazido-4-[2-[[(2S,3S)-2,3-diazido-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate (CID 140807799) is disodium;(2S,3S)-2,3-diazido-4-[2-[[(2S,3S)-2,3-diazido-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate.

What is the SMILES notation for disodium;(2S,3S)-2,3-diazido-4-[2-[[(2S,3S)-2,3-diazido-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate?

The canonical SMILES for disodium;(2S,3S)-2,3-diazido-4-[2-[[(2S,3S)-2,3-diazido-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate is [N-]=[N+]=N[C@H](CSSCCSSC[C@@H](N=[N+]=[N-])[C@@H](CS(=O)[O-])N=[N+]=[N-])[C@@H](CS(=O)[O-])N=[N+]=[N-].[Na+].[Na+].

What is the InChIKey of disodium;(2S,3S)-2,3-diazido-4-[2-[[(2S,3S)-2,3-diazido-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate?

The InChIKey is FFBQJMMPHRSNJL-XYSQQLOGSA-L. The full InChI is InChI=1S/C10H18N12O4S6.2Na/c11-19-15-7(9(17-21-13)5-31(23)24)3-29-27-1-2-28-30-4-8(16-20-12)10(18-22-14)6-32(25)26;;/h7-10H,1-6H2,(H,23,24)(H,25,26);;/q;2*+1/p-2/t7-,8-,9-,10-;;/m1../s1.

What are the key properties of disodium;(2S,3S)-2,3-diazido-4-[2-[[(2S,3S)-2,3-diazido-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate?

disodium;(2S,3S)-2,3-diazido-4-[2-[[(2S,3S)-2,3-diazido-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate has a molecular weight of 606.70 g/mol, XLogP of -1.77, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2S,3S)-2,3-diazido-4-[2-[[(2S,3S)-2,3-diazido-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate is sourced from PubChem (CID 140807799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).