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

C10H22N8O4S6 — CID 130358081

IUPAC(2R,3R)-3-amino-4-[2-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]-2-azidobutane-1-sulfinic acid
SMILES[N-]=[N+]=N[C@@H](CS(=O)O)[C@@H](N)CSSCCSSC[C@H](N=[N+]=[N-])[C@@H](N)CS(=O)O
InChIInChI=1S/C10H22N8O4S6/c11-7(10(16-18-14)6-28(21)22)3-25-23-1-2-24-26-4-9(15-17-13)8(12)5-27(19)20/h7-10H,1-6,11-12H2,(H,19,20)(H,21,22)/t7-,8-,9-,10-/m0/s1
InChIKeyXEVOHTRIDWAZGE-XKNYDFJKSA-N
MW510.74 g/mol
LogP2.20
Rot. Bonds17

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

(2R,3R)-3-amino-4-[2-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]-2-azidobutane-1-sulfinic acid (PubChem CID 130358081) has the molecular formula C10H22N8O4S6 and a molecular weight of 510.74 g/mol. Its IUPAC name is (2R,3R)-3-amino-4-[2-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]-2-azidobutane-1-sulfinic acid.

Molecular Properties

Compound Name(2R,3R)-3-amino-4-[2-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]-2-azidobutane-1-sulfinic acid
PubChem CID130358081
Molecular FormulaC10H22N8O4S6
Molecular Weight510.74 g/mol
Exact Mass510.01
IUPAC Name(2R,3R)-3-amino-4-[2-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]-2-azidobutane-1-sulfinic acid
SMILES[N-]=[N+]=N[C@@H](CS(=O)O)[C@@H](N)CSSCCSSC[C@H](N=[N+]=[N-])[C@@H](N)CS(=O)O
InChIInChI=1S/C10H22N8O4S6/c11-7(10(16-18-14)6-28(21)22)3-25-23-1-2-24-26-4-9(15-17-13)8(12)5-27(19)20/h7-10H,1-6,11-12H2,(H,19,20)(H,21,22)/t7-,8-,9-,10-/m0/s1
InChIKeyXEVOHTRIDWAZGE-XKNYDFJKSA-N
XLogP2.20
TPSA224.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.74
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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)-3-amino-4-[2-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]-2-azidobutane-1-sulfinic acid?
The IUPAC name of (2R,3R)-3-amino-4-[2-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]-2-azidobutane-1-sulfinic acid (CID 130358081) is (2R,3R)-3-amino-4-[2-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]-2-azidobutane-1-sulfinic acid.
What is the SMILES notation for (2R,3R)-3-amino-4-[2-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]-2-azidobutane-1-sulfinic acid?
The canonical SMILES for (2R,3R)-3-amino-4-[2-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]-2-azidobutane-1-sulfinic acid is [N-]=[N+]=N[C@@H](CS(=O)O)[C@@H](N)CSSCCSSC[C@H](N=[N+]=[N-])[C@@H](N)CS(=O)O.
What is the InChIKey of (2R,3R)-3-amino-4-[2-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]-2-azidobutane-1-sulfinic acid?
The InChIKey is XEVOHTRIDWAZGE-XKNYDFJKSA-N. The full InChI is InChI=1S/C10H22N8O4S6/c11-7(10(16-18-14)6-28(21)22)3-25-23-1-2-24-26-4-9(15-17-13)8(12)5-27(19)20/h7-10H,1-6,11-12H2,(H,19,20)(H,21,22)/t7-,8-,9-,10-/m0/s1.
What are the key properties of (2R,3R)-3-amino-4-[2-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]-2-azidobutane-1-sulfinic acid?
(2R,3R)-3-amino-4-[2-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]-2-azidobutane-1-sulfinic acid has a molecular weight of 510.74 g/mol, XLogP of 2.20, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-amino-4-[2-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]-2-azidobutane-1-sulfinic acid is sourced from PubChem (CID 130358081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).