CID 172717444

C9H13N3NaO7S — CID 172717444

IUPAC—
SMILESCOC[C@@H]1C=C(C(N)=O)[C@@H]2CN1C(=O)N2OS(=O)(=O)O.[Na]
InChIInChI=1S/C9H13N3O7S.Na/c1-18-4-5-2-6(8(10)13)7-3-11(5)9(14)12(7)19-20(15,16)17;/h2,5,7H,3-4H2,1H3,(H2,10,13)(H,15,16,17);/t5-,7-;/m0./s1
InChIKeyGBBRDYKDFGIGKQ-KQBMADMWSA-N
MW330.27 g/mol
LogP-2.11
Rot. Bonds5

About CID 172717444

CID 172717444 (PubChem CID 172717444) has the molecular formula C9H13N3NaO7S and a molecular weight of 330.27 g/mol.

Molecular Properties

Compound NameCID 172717444
PubChem CID172717444
Molecular FormulaC9H13N3NaO7S
Molecular Weight330.27 g/mol
Exact Mass330.04
IUPAC Name—
SMILESCOC[C@@H]1C=C(C(N)=O)[C@@H]2CN1C(=O)N2OS(=O)(=O)O.[Na]
InChIInChI=1S/C9H13N3O7S.Na/c1-18-4-5-2-6(8(10)13)7-3-11(5)9(14)12(7)19-20(15,16)17;/h2,5,7H,3-4H2,1H3,(H2,10,13)(H,15,16,17);/t5-,7-;/m0./s1
InChIKeyGBBRDYKDFGIGKQ-KQBMADMWSA-N
XLogP-2.11
TPSA139.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 5-2.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium [(2S,5S)-4-carbamoyl-2-(hydroxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 71767896
[(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;triphenyl-[(E)-prop-1-enyl]phosphanium
CID 160687948
bis[2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 142767167
[(1S,8R)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl]methyl carbamate
CID 69346182
sodium [(2S,5S)-2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 71767738
[(2R,5S)-2-ethyl-4,7-dioxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 134371607
[(1S,7R)-7-(aminomethyl)-4-(2-amino-2-oxoethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate
CID 140548225
bis(2-carbamoyl-3,4-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate
CID 142767177
2-[(1S)-7-methoxycarbonyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]acetic acid
CID 68930519
[(1R,7S)-5-[(diaminomethylideneamino)methyl]-7-(dimethylcarbamoyl)-9-oxo-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-10-yl] hydrogen sulfate
CID 162464758
4-methyl-9-oxo-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 69373787
[(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] hydrogen sulfate
CID 134363401

Frequently Asked Questions

What is the IUPAC name of CID 172717444?
The IUPAC name of CID 172717444 (CID 172717444) is not available.
What is the SMILES notation for CID 172717444?
The canonical SMILES for CID 172717444 is COC[C@@H]1C=C(C(N)=O)[C@@H]2CN1C(=O)N2OS(=O)(=O)O.[Na].
What is the InChIKey of CID 172717444?
The InChIKey is GBBRDYKDFGIGKQ-KQBMADMWSA-N. The full InChI is InChI=1S/C9H13N3O7S.Na/c1-18-4-5-2-6(8(10)13)7-3-11(5)9(14)12(7)19-20(15,16)17;/h2,5,7H,3-4H2,1H3,(H2,10,13)(H,15,16,17);/t5-,7-;/m0./s1.
What are the key properties of CID 172717444?
CID 172717444 has a molecular weight of 330.27 g/mol, XLogP of -2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172717444 is sourced from PubChem (CID 172717444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).