(6R)-7-amino-8-oxo-3-[2-(2H-tetrazol-5-yl)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C12H16N10O3S2 — CID 88749543

IUPAC(6R)-7-amino-8-oxo-3-[2-(2H-tetrazol-5-yl)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(c1nn[nH]n1)C(Sc1nn[nH]n1)C1(C(=O)O)CS[C@@H]2C(N)C(=O)N2C1
InChIInChI=1S/C12H16N10O3S2/c1-4(7-14-18-19-15-7)6(27-11-16-20-21-17-11)12(10(24)25)2-22-8(23)5(13)9(22)26-3-12/h4-6,9H,2-3,13H2,1H3,(H,24,25)(H,14,15,18,19)(H,16,17,20,21)/t4?,5?,6?,9-,12?/m1/s1
InChIKeyMAZCHJFVIVLFNA-CSOSSDRWSA-N
MW412.46 g/mol
LogP-1.71
Rot. Bonds6

About (6R)-7-amino-8-oxo-3-[2-(2H-tetrazol-5-yl)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-amino-8-oxo-3-[2-(2H-tetrazol-5-yl)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88749543) has the molecular formula C12H16N10O3S2 and a molecular weight of 412.46 g/mol. Its IUPAC name is (6R)-7-amino-8-oxo-3-[2-(2H-tetrazol-5-yl)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-amino-8-oxo-3-[2-(2H-tetrazol-5-yl)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID88749543
Molecular FormulaC12H16N10O3S2
Molecular Weight412.46 g/mol
Exact Mass412.08
IUPAC Name(6R)-7-amino-8-oxo-3-[2-(2H-tetrazol-5-yl)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(c1nn[nH]n1)C(Sc1nn[nH]n1)C1(C(=O)O)CS[C@@H]2C(N)C(=O)N2C1
InChIInChI=1S/C12H16N10O3S2/c1-4(7-14-18-19-15-7)6(27-11-16-20-21-17-11)12(10(24)25)2-22-8(23)5(13)9(22)26-3-12/h4-6,9H,2-3,13H2,1H3,(H,24,25)(H,14,15,18,19)(H,16,17,20,21)/t4?,5?,6?,9-,12?/m1/s1
InChIKeyMAZCHJFVIVLFNA-CSOSSDRWSA-N
XLogP-1.71
TPSA192.55 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 5-1.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-8-oxo-3-[2-(2H-tetrazol-5-yl)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-amino-8-oxo-3-[2-(2H-tetrazol-5-yl)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88749543) is (6R)-7-amino-8-oxo-3-[2-(2H-tetrazol-5-yl)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-amino-8-oxo-3-[2-(2H-tetrazol-5-yl)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-amino-8-oxo-3-[2-(2H-tetrazol-5-yl)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(c1nn[nH]n1)C(Sc1nn[nH]n1)C1(C(=O)O)CS[C@@H]2C(N)C(=O)N2C1.
What is the InChIKey of (6R)-7-amino-8-oxo-3-[2-(2H-tetrazol-5-yl)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is MAZCHJFVIVLFNA-CSOSSDRWSA-N. The full InChI is InChI=1S/C12H16N10O3S2/c1-4(7-14-18-19-15-7)6(27-11-16-20-21-17-11)12(10(24)25)2-22-8(23)5(13)9(22)26-3-12/h4-6,9H,2-3,13H2,1H3,(H,24,25)(H,14,15,18,19)(H,16,17,20,21)/t4?,5?,6?,9-,12?/m1/s1.
What are the key properties of (6R)-7-amino-8-oxo-3-[2-(2H-tetrazol-5-yl)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-amino-8-oxo-3-[2-(2H-tetrazol-5-yl)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 412.46 g/mol, XLogP of -1.71, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-amino-8-oxo-3-[2-(2H-tetrazol-5-yl)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88749543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).