CID 157174905

C17H27BN10NaO7S — CID 157174905

IUPAC—
SMILESC.CO.Nc1ncncc1C=O.Nc1ncncc1CO.O=S(=O)(O)O.[B].[C-]#[N+]c1cncnc1N.[H-].[Na+]
InChIInChI=1S/C5H4N4.C5H7N3O.C5H5N3O.CH4O.CH4.B.Na.H2O4S.H/c1-7-4-2-8-3-9-5(4)6;2*6-5-4(2-9)1-7-3-8-5;1-2;;;;1-5(2,3)4;/h2-3H,(H2,6,8,9);1,3,9H,2H2,(H2,6,7,8);1-3H,(H2,6,7,8);2H,1H3;1H4;;;(H2,1,2,3,4);/q;;;;;;+1;;-1
InChIKeyRWKCBUYQDNITAK-UHFFFAOYSA-N
MW549.34 g/mol
LogP-3.64
Rot. Bonds2

About CID 157174905

CID 157174905 (PubChem CID 157174905) has the molecular formula C17H27BN10NaO7S and a molecular weight of 549.34 g/mol.

Molecular Properties

Compound NameCID 157174905
PubChem CID157174905
Molecular FormulaC17H27BN10NaO7S
Molecular Weight549.34 g/mol
Exact Mass549.18
IUPAC Name—
SMILESC.CO.Nc1ncncc1C=O.Nc1ncncc1CO.O=S(=O)(O)O.[B].[C-]#[N+]c1cncnc1N.[H-].[Na+]
InChIInChI=1S/C5H4N4.C5H7N3O.C5H5N3O.CH4O.CH4.B.Na.H2O4S.H/c1-7-4-2-8-3-9-5(4)6;2*6-5-4(2-9)1-7-3-8-5;1-2;;;;1-5(2,3)4;/h2-3H,(H2,6,8,9);1,3,9H,2H2,(H2,6,7,8);1-3H,(H2,6,7,8);2H,1H3;1H4;;;(H2,1,2,3,4);/q;;;;;;+1;;-1
InChIKeyRWKCBUYQDNITAK-UHFFFAOYSA-N
XLogP-3.64
TPSA291.89 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500549.34
LogP ≤ 5-3.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157174905?
The IUPAC name of CID 157174905 (CID 157174905) is not available.
What is the SMILES notation for CID 157174905?
The canonical SMILES for CID 157174905 is C.CO.Nc1ncncc1C=O.Nc1ncncc1CO.O=S(=O)(O)O.[B].[C-]#[N+]c1cncnc1N.[H-].[Na+].
What is the InChIKey of CID 157174905?
The InChIKey is RWKCBUYQDNITAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4.C5H7N3O.C5H5N3O.CH4O.CH4.B.Na.H2O4S.H/c1-7-4-2-8-3-9-5(4)6;2*6-5-4(2-9)1-7-3-8-5;1-2;;;;1-5(2,3)4;/h2-3H,(H2,6,8,9);1,3,9H,2H2,(H2,6,7,8);1-3H,(H2,6,7,8);2H,1H3;1H4;;;(H2,1,2,3,4);/q;;;;;;+1;;-1.
What are the key properties of CID 157174905?
CID 157174905 has a molecular weight of 549.34 g/mol, XLogP of -3.64, 2 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157174905 is sourced from PubChem (CID 157174905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).