1-[azido-[azido(ethoxy)methyl]sulfinylmethoxy]ethane;phosphoric acid

C6H15N6O7PS — CID 175369878

IUPAC1-[azido-[azido(ethoxy)methyl]sulfinylmethoxy]ethane;phosphoric acid
SMILESCCOC(N=[N+]=[N-])S(=O)C(N=[N+]=[N-])OCC.O=P(O)(O)O
InChIInChI=1S/C6H12N6O3S.H3O4P/c1-3-14-5(9-11-7)16(13)6(10-12-8)15-4-2;1-5(2,3)4/h5-6H,3-4H2,1-2H3;(H3,1,2,3,4)
InChIKeyZYCZZLONSXBRIF-UHFFFAOYSA-N
MW346.26 g/mol
LogP1.07
Rot. Bonds8

About 1-[azido-[azido(ethoxy)methyl]sulfinylmethoxy]ethane;phosphoric acid

1-[azido-[azido(ethoxy)methyl]sulfinylmethoxy]ethane;phosphoric acid (PubChem CID 175369878) has the molecular formula C6H15N6O7PS and a molecular weight of 346.26 g/mol. Its IUPAC name is 1-[azido-[azido(ethoxy)methyl]sulfinylmethoxy]ethane;phosphoric acid.

Molecular Properties

Compound Name1-[azido-[azido(ethoxy)methyl]sulfinylmethoxy]ethane;phosphoric acid
PubChem CID175369878
Molecular FormulaC6H15N6O7PS
Molecular Weight346.26 g/mol
Exact Mass346.05
IUPAC Name1-[azido-[azido(ethoxy)methyl]sulfinylmethoxy]ethane;phosphoric acid
SMILESCCOC(N=[N+]=[N-])S(=O)C(N=[N+]=[N-])OCC.O=P(O)(O)O
InChIInChI=1S/C6H12N6O3S.H3O4P/c1-3-14-5(9-11-7)16(13)6(10-12-8)15-4-2;1-5(2,3)4/h5-6H,3-4H2,1-2H3;(H3,1,2,3,4)
InChIKeyZYCZZLONSXBRIF-UHFFFAOYSA-N
XLogP1.07
TPSA210.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-azido-1-diethoxyphosphorylpropane
CID 10353441
3-azido-1,1-diethoxybutan-2-ol
CID 14604202
(2S,3R)-2-azido-4,4-diethoxybutane-1,3-diol
CID 10976957
ethyl (2S)-2-azidopropanoate
CID 15266179
(2R)-2-azido-4-diethoxyphosphorylbutanoic acid
CID 101406077
1-ethoxyethanesulfinate
CID 174315970
azane;ethoxyethane;phosphoric acid;propan-2-ol
CID 174578801
diethyl hydrogen phosphate;phosphoric acid
CID 87753541
ethyl (2R,3R)-3-azido-2-hydroxybutanoate
CID 10866810
2-diethoxyphosphorylacetyl azide
CID 59835448
1-azidododecane-1-sulfinic acid
CID 174505373
4-azido-4-di(propan-2-yloxy)phosphorylbut-1-ene
CID 146164418

Frequently Asked Questions

What is the IUPAC name of 1-[azido-[azido(ethoxy)methyl]sulfinylmethoxy]ethane;phosphoric acid?
The IUPAC name of 1-[azido-[azido(ethoxy)methyl]sulfinylmethoxy]ethane;phosphoric acid (CID 175369878) is 1-[azido-[azido(ethoxy)methyl]sulfinylmethoxy]ethane;phosphoric acid.
What is the SMILES notation for 1-[azido-[azido(ethoxy)methyl]sulfinylmethoxy]ethane;phosphoric acid?
The canonical SMILES for 1-[azido-[azido(ethoxy)methyl]sulfinylmethoxy]ethane;phosphoric acid is CCOC(N=[N+]=[N-])S(=O)C(N=[N+]=[N-])OCC.O=P(O)(O)O.
What is the InChIKey of 1-[azido-[azido(ethoxy)methyl]sulfinylmethoxy]ethane;phosphoric acid?
The InChIKey is ZYCZZLONSXBRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N6O3S.H3O4P/c1-3-14-5(9-11-7)16(13)6(10-12-8)15-4-2;1-5(2,3)4/h5-6H,3-4H2,1-2H3;(H3,1,2,3,4).
What are the key properties of 1-[azido-[azido(ethoxy)methyl]sulfinylmethoxy]ethane;phosphoric acid?
1-[azido-[azido(ethoxy)methyl]sulfinylmethoxy]ethane;phosphoric acid has a molecular weight of 346.26 g/mol, XLogP of 1.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[azido-[azido(ethoxy)methyl]sulfinylmethoxy]ethane;phosphoric acid is sourced from PubChem (CID 175369878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).