sodium;(3S,6R,10S)-8-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-4-formyl-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride

C13H14N7NaO6S — CID 173338878

IUPACsodium;(3S,6R,10S)-8-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-4-formyl-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
SMILESNC(=O)Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H]3[C@H]2[C@@H](CN3C=O)O1.[H-].[Na+]
InChIInChI=1S/C13H13N7O6S.Na.H/c14-7(22)2-19-13(15-16-17-19)27-3-6-9(12(24)25)20-8-5(26-6)1-18(4-21)10(8)11(20)23;;/h4-5,8,10H,1-3H2,(H2,14,22)(H,24,25);;/q;+1;-1/t5-,8-,10+;;/m1../s1
InChIKeyIKUQYCPBCNAHNN-JKTMPACSSA-N
MW419.36 g/mol
LogP-5.89
Rot. Bonds7

About sodium;(3S,6R,10S)-8-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-4-formyl-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride

sodium;(3S,6R,10S)-8-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-4-formyl-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride (PubChem CID 173338878) has the molecular formula C13H14N7NaO6S and a molecular weight of 419.36 g/mol. Its IUPAC name is sodium;(3S,6R,10S)-8-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-4-formyl-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride.

Molecular Properties

Compound Namesodium;(3S,6R,10S)-8-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-4-formyl-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
PubChem CID173338878
Molecular FormulaC13H14N7NaO6S
Molecular Weight419.36 g/mol
Exact Mass419.06
IUPAC Namesodium;(3S,6R,10S)-8-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-4-formyl-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
SMILESNC(=O)Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H]3[C@H]2[C@@H](CN3C=O)O1.[H-].[Na+]
InChIInChI=1S/C13H13N7O6S.Na.H/c14-7(22)2-19-13(15-16-17-19)27-3-6-9(12(24)25)20-8-5(26-6)1-18(4-21)10(8)11(20)23;;/h4-5,8,10H,1-3H2,(H2,14,22)(H,24,25);;/q;+1;-1/t5-,8-,10+;;/m1../s1
InChIKeyIKUQYCPBCNAHNN-JKTMPACSSA-N
XLogP-5.89
TPSA173.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 5-5.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze sodium;(3S,6R,10S)-8-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-4-formyl-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;(3S,6R,10S)-8-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-4-formyl-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?
The IUPAC name of sodium;(3S,6R,10S)-8-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-4-formyl-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride (CID 173338878) is sodium;(3S,6R,10S)-8-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-4-formyl-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride.
What is the SMILES notation for sodium;(3S,6R,10S)-8-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-4-formyl-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?
The canonical SMILES for sodium;(3S,6R,10S)-8-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-4-formyl-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride is NC(=O)Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H]3[C@H]2[C@@H](CN3C=O)O1.[H-].[Na+].
What is the InChIKey of sodium;(3S,6R,10S)-8-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-4-formyl-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?
The InChIKey is IKUQYCPBCNAHNN-JKTMPACSSA-N. The full InChI is InChI=1S/C13H13N7O6S.Na.H/c14-7(22)2-19-13(15-16-17-19)27-3-6-9(12(24)25)20-8-5(26-6)1-18(4-21)10(8)11(20)23;;/h4-5,8,10H,1-3H2,(H2,14,22)(H,24,25);;/q;+1;-1/t5-,8-,10+;;/m1../s1.
What are the key properties of sodium;(3S,6R,10S)-8-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-4-formyl-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?
sodium;(3S,6R,10S)-8-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-4-formyl-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride has a molecular weight of 419.36 g/mol, XLogP of -5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(3S,6R,10S)-8-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-4-formyl-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride is sourced from PubChem (CID 173338878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).