(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(tetrazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

C10H13N5O4S — CID 70409367

IUPAC(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(tetrazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESO=C1[C@H](CO)[C@H]2SC(CCn3cnnn3)(C(=O)O)CN12
InChIInChI=1S/C10H13N5O4S/c16-3-6-7(17)15-4-10(9(18)19,20-8(6)15)1-2-14-5-11-12-13-14/h5-6,8,16H,1-4H2,(H,18,19)/t6-,8+,10?/m0/s1
InChIKeyOLYRASZDUXRVRB-OFCAFRAASA-N
MW299.31 g/mol
LogP-1.59
Rot. Bonds5

About (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(tetrazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(tetrazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 70409367) has the molecular formula C10H13N5O4S and a molecular weight of 299.31 g/mol. Its IUPAC name is (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(tetrazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(tetrazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID70409367
Molecular FormulaC10H13N5O4S
Molecular Weight299.31 g/mol
Exact Mass299.07
IUPAC Name(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(tetrazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESO=C1[C@H](CO)[C@H]2SC(CCn3cnnn3)(C(=O)O)CN12
InChIInChI=1S/C10H13N5O4S/c16-3-6-7(17)15-4-10(9(18)19,20-8(6)15)1-2-14-5-11-12-13-14/h5-6,8,16H,1-4H2,(H,18,19)/t6-,8+,10?/m0/s1
InChIKeyOLYRASZDUXRVRB-OFCAFRAASA-N
XLogP-1.59
TPSA121.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 5-1.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(tetrazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(tetrazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 70409367) is (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(tetrazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(tetrazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(tetrazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is O=C1[C@H](CO)[C@H]2SC(CCn3cnnn3)(C(=O)O)CN12.
What is the InChIKey of (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(tetrazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is OLYRASZDUXRVRB-OFCAFRAASA-N. The full InChI is InChI=1S/C10H13N5O4S/c16-3-6-7(17)15-4-10(9(18)19,20-8(6)15)1-2-14-5-11-12-13-14/h5-6,8,16H,1-4H2,(H,18,19)/t6-,8+,10?/m0/s1.
What are the key properties of (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(tetrazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(tetrazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 299.31 g/mol, XLogP of -1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(tetrazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 70409367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).