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

C15H17N6NaO6S — CID 173338890

IUPACsodium;hydride;(3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-prop-2-enoxycarbonyl-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESC=CCOC(=O)N1C[C@H]2OC(CSc3nnnn3C)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23.[H-].[Na+]
InChIInChI=1S/C15H16N6O6S.Na.H/c1-3-4-26-15(25)20-5-7-9-11(20)12(22)21(9)10(13(23)24)8(27-7)6-28-14-16-17-18-19(14)2;;/h3,7,9,11H,1,4-6H2,2H3,(H,23,24);;/q;+1;-1/t7-,9-,11+;;/m1../s1
InChIKeyQYPOYDORZDIKDE-FPJGZEBKSA-N
MW432.39 g/mol
LogP-3.67
Rot. Bonds6

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

sodium;hydride;(3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-prop-2-enoxycarbonyl-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (PubChem CID 173338890) has the molecular formula C15H17N6NaO6S and a molecular weight of 432.39 g/mol. Its IUPAC name is sodium;hydride;(3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-prop-2-enoxycarbonyl-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.

Molecular Properties

Compound Namesodium;hydride;(3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-prop-2-enoxycarbonyl-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
PubChem CID173338890
Molecular FormulaC15H17N6NaO6S
Molecular Weight432.39 g/mol
Exact Mass432.08
IUPAC Namesodium;hydride;(3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-prop-2-enoxycarbonyl-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESC=CCOC(=O)N1C[C@H]2OC(CSc3nnnn3C)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23.[H-].[Na+]
InChIInChI=1S/C15H16N6O6S.Na.H/c1-3-4-26-15(25)20-5-7-9-11(20)12(22)21(9)10(13(23)24)8(27-7)6-28-14-16-17-18-19(14)2;;/h3,7,9,11H,1,4-6H2,2H3,(H,23,24);;/q;+1;-1/t7-,9-,11+;;/m1../s1
InChIKeyQYPOYDORZDIKDE-FPJGZEBKSA-N
XLogP-3.67
TPSA139.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 5-3.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;(3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-prop-2-enoxycarbonyl-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The IUPAC name of sodium;hydride;(3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-prop-2-enoxycarbonyl-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (CID 173338890) is sodium;hydride;(3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-prop-2-enoxycarbonyl-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.
What is the SMILES notation for sodium;hydride;(3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-prop-2-enoxycarbonyl-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The canonical SMILES for sodium;hydride;(3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-prop-2-enoxycarbonyl-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is C=CCOC(=O)N1C[C@H]2OC(CSc3nnnn3C)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23.[H-].[Na+].
What is the InChIKey of sodium;hydride;(3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-prop-2-enoxycarbonyl-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The InChIKey is QYPOYDORZDIKDE-FPJGZEBKSA-N. The full InChI is InChI=1S/C15H16N6O6S.Na.H/c1-3-4-26-15(25)20-5-7-9-11(20)12(22)21(9)10(13(23)24)8(27-7)6-28-14-16-17-18-19(14)2;;/h3,7,9,11H,1,4-6H2,2H3,(H,23,24);;/q;+1;-1/t7-,9-,11+;;/m1../s1.
What are the key properties of sodium;hydride;(3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-prop-2-enoxycarbonyl-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
sodium;hydride;(3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-prop-2-enoxycarbonyl-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid has a molecular weight of 432.39 g/mol, XLogP of -3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;(3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-prop-2-enoxycarbonyl-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is sourced from PubChem (CID 173338890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).