(5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-[2-(7H-purin-1-ium-2-ylsulfanyl)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H16N5O4S3+ — CID 123842354

IUPAC(5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-[2-(7H-purin-1-ium-2-ylsulfanyl)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCSc3nc4nc[nH]c4c[nH+]3)S[C@H]12
InChIInChI=1S/C15H15N5O4S3/c1-6(21)8-11(22)20-9(13(23)24)14(27-12(8)20)25-2-3-26-15-16-4-7-10(19-15)18-5-17-7/h4-6,8,12,21H,2-3H2,1H3,(H,23,24)(H,16,17,18,19)/p+1/t6?,8-,12+/m0/s1
InChIKeyWSTZWVBUGVBYBE-DVOYJDGVSA-O
MW426.53 g/mol
LogP0.76
Rot. Bonds7

About (5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-[2-(7H-purin-1-ium-2-ylsulfanyl)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-[2-(7H-purin-1-ium-2-ylsulfanyl)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 123842354) has the molecular formula C15H16N5O4S3+ and a molecular weight of 426.53 g/mol. Its IUPAC name is (5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-[2-(7H-purin-1-ium-2-ylsulfanyl)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-[2-(7H-purin-1-ium-2-ylsulfanyl)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID123842354
Molecular FormulaC15H16N5O4S3+
Molecular Weight426.53 g/mol
Exact Mass426.04
IUPAC Name(5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-[2-(7H-purin-1-ium-2-ylsulfanyl)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCSc3nc4nc[nH]c4c[nH+]3)S[C@H]12
InChIInChI=1S/C15H15N5O4S3/c1-6(21)8-11(22)20-9(13(23)24)14(27-12(8)20)25-2-3-26-15-16-4-7-10(19-15)18-5-17-7/h4-6,8,12,21H,2-3H2,1H3,(H,23,24)(H,16,17,18,19)/p+1/t6?,8-,12+/m0/s1
InChIKeyWSTZWVBUGVBYBE-DVOYJDGVSA-O
XLogP0.76
TPSA133.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-[2-(7H-purin-1-ium-2-ylsulfanyl)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-[2-(7H-purin-1-ium-2-ylsulfanyl)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 123842354) is (5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-[2-(7H-purin-1-ium-2-ylsulfanyl)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-[2-(7H-purin-1-ium-2-ylsulfanyl)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-[2-(7H-purin-1-ium-2-ylsulfanyl)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCSc3nc4nc[nH]c4c[nH+]3)S[C@H]12.
What is the InChIKey of (5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-[2-(7H-purin-1-ium-2-ylsulfanyl)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is WSTZWVBUGVBYBE-DVOYJDGVSA-O. The full InChI is InChI=1S/C15H15N5O4S3/c1-6(21)8-11(22)20-9(13(23)24)14(27-12(8)20)25-2-3-26-15-16-4-7-10(19-15)18-5-17-7/h4-6,8,12,21H,2-3H2,1H3,(H,23,24)(H,16,17,18,19)/p+1/t6?,8-,12+/m0/s1.
What are the key properties of (5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-[2-(7H-purin-1-ium-2-ylsulfanyl)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-[2-(7H-purin-1-ium-2-ylsulfanyl)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 426.53 g/mol, XLogP of 0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-[2-(7H-purin-1-ium-2-ylsulfanyl)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 123842354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).