(6R)-4-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C10H14N6O3S2 — CID 88613129

IUPAC(6R)-4-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(Sc1nn[nH]n1)C1(C(=O)O)CN2C(=O)C[C@H]2SC1N
InChIInChI=1S/C10H14N6O3S2/c1-4(20-9-12-14-15-13-9)10(8(18)19)3-16-5(17)2-6(16)21-7(10)11/h4,6-7H,2-3,11H2,1H3,(H,18,19)(H,12,13,14,15)/t4?,6-,7?,10?/m1/s1
InChIKeyPLQPIWQTLOKOMX-LLIYOGGQSA-N
MW330.40 g/mol
LogP-0.66
Rot. Bonds4

About (6R)-4-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-4-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88613129) has the molecular formula C10H14N6O3S2 and a molecular weight of 330.40 g/mol. Its IUPAC name is (6R)-4-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-4-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID88613129
Molecular FormulaC10H14N6O3S2
Molecular Weight330.40 g/mol
Exact Mass330.06
IUPAC Name(6R)-4-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(Sc1nn[nH]n1)C1(C(=O)O)CN2C(=O)C[C@H]2SC1N
InChIInChI=1S/C10H14N6O3S2/c1-4(20-9-12-14-15-13-9)10(8(18)19)3-16-5(17)2-6(16)21-7(10)11/h4,6-7H,2-3,11H2,1H3,(H,18,19)(H,12,13,14,15)/t4?,6-,7?,10?/m1/s1
InChIKeyPLQPIWQTLOKOMX-LLIYOGGQSA-N
XLogP-0.66
TPSA138.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-4-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88613129) is (6R)-4-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-4-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-4-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(Sc1nn[nH]n1)C1(C(=O)O)CN2C(=O)C[C@H]2SC1N.
What is the InChIKey of (6R)-4-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is PLQPIWQTLOKOMX-LLIYOGGQSA-N. The full InChI is InChI=1S/C10H14N6O3S2/c1-4(20-9-12-14-15-13-9)10(8(18)19)3-16-5(17)2-6(16)21-7(10)11/h4,6-7H,2-3,11H2,1H3,(H,18,19)(H,12,13,14,15)/t4?,6-,7?,10?/m1/s1.
What are the key properties of (6R)-4-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-4-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 330.40 g/mol, XLogP of -0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88613129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).