(2R,3R)-3-amino-4-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]-2-azidobutane-1-sulfinic acid

C8H18N8O4S4 — CID 130358069

IUPAC(2R,3R)-3-amino-4-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]-2-azidobutane-1-sulfinic acid
SMILES[N-]=[N+]=N[C@@H](CS(=O)O)[C@@H](N)CSSC[C@H](N=[N+]=[N-])[C@@H](N)CS(=O)O
InChIInChI=1S/C8H18N8O4S4/c9-5(8(14-16-12)4-24(19)20)1-21-22-2-7(13-15-11)6(10)3-23(17)18/h5-8H,1-4,9-10H2,(H,17,18)(H,19,20)/t5-,6-,7-,8-/m0/s1
InChIKeyPWXWJVKNHFSWSX-XAMCCFCMSA-N
MW418.55 g/mol
LogP0.82
Rot. Bonds13

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

(2R,3R)-3-amino-4-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]-2-azidobutane-1-sulfinic acid (PubChem CID 130358069) has the molecular formula C8H18N8O4S4 and a molecular weight of 418.55 g/mol. Its IUPAC name is (2R,3R)-3-amino-4-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]-2-azidobutane-1-sulfinic acid.

Molecular Properties

Compound Name(2R,3R)-3-amino-4-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]-2-azidobutane-1-sulfinic acid
PubChem CID130358069
Molecular FormulaC8H18N8O4S4
Molecular Weight418.55 g/mol
Exact Mass418.03
IUPAC Name(2R,3R)-3-amino-4-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]-2-azidobutane-1-sulfinic acid
SMILES[N-]=[N+]=N[C@@H](CS(=O)O)[C@@H](N)CSSC[C@H](N=[N+]=[N-])[C@@H](N)CS(=O)O
InChIInChI=1S/C8H18N8O4S4/c9-5(8(14-16-12)4-24(19)20)1-21-22-2-7(13-15-11)6(10)3-23(17)18/h5-8H,1-4,9-10H2,(H,17,18)(H,19,20)/t5-,6-,7-,8-/m0/s1
InChIKeyPWXWJVKNHFSWSX-XAMCCFCMSA-N
XLogP0.82
TPSA224.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 50.82
H-Bond Donors ≤ 54
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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Related Compounds

(2R,3R)-3-amino-4-[2-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]-2-azidobutane-1-sulfinic acid
CID 130358081
(2R,3R)-2,3-diazido-4-[[(2R,3R)-2,3-diazido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid
CID 121284669
(3R)-3-azido-4-[[(2R)-2-azido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid
CID 121284666
disodium;(2S,3S)-2,3-diazido-4-[2-[[(2S,3S)-2,3-diazido-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate
CID 140807799
amino 4-[(4-aminooxysulfinyl-2-azidobutyl)disulfanyl]-3-azidobutane-1-sulfinate
CID 174363181
2-azido-3-ethylpentan-1-ol
CID 152756616
(2S,3S)-2-azido-4-methylsulfanylbutane-1,3-diol
CID 58158430
3-azido-2-ethylpentanamide
CID 152730747
(2R,3R)-2-azido-4-methylsulfanylbutane-1,3-diol
CID 123374963
(2R)-2,6-diamino-3-azidohexanoic acid
CID 140570098
disodium;(2S,3S)-4-[[(2S,3S)-2,3-dihydroxy-4-sulfinobutyl]disulfanyl]-2,3-dihydroxybutane-1-sulfinate
CID 157191925
2-aminohexane-1-sulfinic acid
CID 175539122

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-amino-4-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]-2-azidobutane-1-sulfinic acid?
The IUPAC name of (2R,3R)-3-amino-4-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]-2-azidobutane-1-sulfinic acid (CID 130358069) is (2R,3R)-3-amino-4-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]-2-azidobutane-1-sulfinic acid.
What is the SMILES notation for (2R,3R)-3-amino-4-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]-2-azidobutane-1-sulfinic acid?
The canonical SMILES for (2R,3R)-3-amino-4-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]-2-azidobutane-1-sulfinic acid is [N-]=[N+]=N[C@@H](CS(=O)O)[C@@H](N)CSSC[C@H](N=[N+]=[N-])[C@@H](N)CS(=O)O.
What is the InChIKey of (2R,3R)-3-amino-4-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]-2-azidobutane-1-sulfinic acid?
The InChIKey is PWXWJVKNHFSWSX-XAMCCFCMSA-N. The full InChI is InChI=1S/C8H18N8O4S4/c9-5(8(14-16-12)4-24(19)20)1-21-22-2-7(13-15-11)6(10)3-23(17)18/h5-8H,1-4,9-10H2,(H,17,18)(H,19,20)/t5-,6-,7-,8-/m0/s1.
What are the key properties of (2R,3R)-3-amino-4-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]-2-azidobutane-1-sulfinic acid?
(2R,3R)-3-amino-4-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]-2-azidobutane-1-sulfinic acid has a molecular weight of 418.55 g/mol, XLogP of 0.82, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-amino-4-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]-2-azidobutane-1-sulfinic acid is sourced from PubChem (CID 130358069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).