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

C8H14N12O4S4 — CID 121284669

IUPAC(2R,3R)-2,3-diazido-4-[[(2R,3R)-2,3-diazido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid
SMILES[N-]=[N+]=N[C@@H](CSSC[C@H](N=[N+]=[N-])[C@H](CS(=O)O)N=[N+]=[N-])[C@H](CS(=O)O)N=[N+]=[N-]
InChIInChI=1S/C8H14N12O4S4/c9-17-13-5(7(15-19-11)3-27(21)22)1-25-26-2-6(14-18-10)8(16-20-12)4-28(23)24/h5-8H,1-4H2,(H,21,22)(H,23,24)/t5-,6-,7-,8-/m0/s1
InChIKeyFLWKBSJONOUJIW-XAMCCFCMSA-N
MW470.55 g/mol
LogP3.53
Rot. Bonds15

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

(2R,3R)-2,3-diazido-4-[[(2R,3R)-2,3-diazido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid (PubChem CID 121284669) has the molecular formula C8H14N12O4S4 and a molecular weight of 470.55 g/mol. Its IUPAC name is (2R,3R)-2,3-diazido-4-[[(2R,3R)-2,3-diazido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-diazido-4-[[(2R,3R)-2,3-diazido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid
PubChem CID121284669
Molecular FormulaC8H14N12O4S4
Molecular Weight470.55 g/mol
Exact Mass470.01
IUPAC Name(2R,3R)-2,3-diazido-4-[[(2R,3R)-2,3-diazido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid
SMILES[N-]=[N+]=N[C@@H](CSSC[C@H](N=[N+]=[N-])[C@H](CS(=O)O)N=[N+]=[N-])[C@H](CS(=O)O)N=[N+]=[N-]
InChIInChI=1S/C8H14N12O4S4/c9-17-13-5(7(15-19-11)3-27(21)22)1-25-26-2-6(14-18-10)8(16-20-12)4-28(23)24/h5-8H,1-4H2,(H,21,22)(H,23,24)/t5-,6-,7-,8-/m0/s1
InChIKeyFLWKBSJONOUJIW-XAMCCFCMSA-N
XLogP3.53
TPSA269.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-diazido-4-[[(2R,3R)-2,3-diazido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid?
The IUPAC name of (2R,3R)-2,3-diazido-4-[[(2R,3R)-2,3-diazido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid (CID 121284669) is (2R,3R)-2,3-diazido-4-[[(2R,3R)-2,3-diazido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid.
What is the SMILES notation for (2R,3R)-2,3-diazido-4-[[(2R,3R)-2,3-diazido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid?
The canonical SMILES for (2R,3R)-2,3-diazido-4-[[(2R,3R)-2,3-diazido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid is [N-]=[N+]=N[C@@H](CSSC[C@H](N=[N+]=[N-])[C@H](CS(=O)O)N=[N+]=[N-])[C@H](CS(=O)O)N=[N+]=[N-].
What is the InChIKey of (2R,3R)-2,3-diazido-4-[[(2R,3R)-2,3-diazido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid?
The InChIKey is FLWKBSJONOUJIW-XAMCCFCMSA-N. The full InChI is InChI=1S/C8H14N12O4S4/c9-17-13-5(7(15-19-11)3-27(21)22)1-25-26-2-6(14-18-10)8(16-20-12)4-28(23)24/h5-8H,1-4H2,(H,21,22)(H,23,24)/t5-,6-,7-,8-/m0/s1.
What are the key properties of (2R,3R)-2,3-diazido-4-[[(2R,3R)-2,3-diazido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid?
(2R,3R)-2,3-diazido-4-[[(2R,3R)-2,3-diazido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid has a molecular weight of 470.55 g/mol, XLogP of 3.53, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-diazido-4-[[(2R,3R)-2,3-diazido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid is sourced from PubChem (CID 121284669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).