[(6S)-7-amino-3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate

C12H14N6O4S2 — CID 70567939

IUPAC[(6S)-7-amino-3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
SMILESNc1cc(N)nc(SCC2=C(OC(=O)O)N3C(=O)C(N)[C@@H]3SC2)n1
InChIInChI=1S/C12H14N6O4S2/c13-5-1-6(14)17-11(16-5)24-3-4-2-23-10-7(15)8(19)18(10)9(4)22-12(20)21/h1,7,10H,2-3,15H2,(H,20,21)(H4,13,14,16,17)/t7?,10-/m0/s1
InChIKeyLULNCYUCTUSASG-MHPPCMCBSA-N
MW370.42 g/mol
LogP-0.12
Rot. Bonds4

About [(6S)-7-amino-3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate

[(6S)-7-amino-3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate (PubChem CID 70567939) has the molecular formula C12H14N6O4S2 and a molecular weight of 370.42 g/mol. Its IUPAC name is [(6S)-7-amino-3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(6S)-7-amino-3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
PubChem CID70567939
Molecular FormulaC12H14N6O4S2
Molecular Weight370.42 g/mol
Exact Mass370.05
IUPAC Name[(6S)-7-amino-3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
SMILESNc1cc(N)nc(SCC2=C(OC(=O)O)N3C(=O)C(N)[C@@H]3SC2)n1
InChIInChI=1S/C12H14N6O4S2/c13-5-1-6(14)17-11(16-5)24-3-4-2-23-10-7(15)8(19)18(10)9(4)22-12(20)21/h1,7,10H,2-3,15H2,(H,20,21)(H4,13,14,16,17)/t7?,10-/m0/s1
InChIKeyLULNCYUCTUSASG-MHPPCMCBSA-N
XLogP-0.12
TPSA170.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(6S)-7-amino-3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate with MolForge

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Related Compounds

[(6R,7R)-7-amino-3-[(2-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
CID 70577510
[(6S)-7-amino-8-oxo-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
CID 70528299
[(6S)-7-amino-8-oxo-3-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
CID 67943293
[(6S,7R)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate tetrafluoroborate
CID 88774229
[(6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
CID 67896700
[(6R,7R)-7-amino-3-[(3,4-dihydroxyphenyl)sulfonylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
CID 67878727
(6R,7S)-7-amino-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 135602153
(6R)-7-amino-3-[[5-(2-amino-2-oxoethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70589335
(6R)-7-amino-3-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70606093
(6R,7R)-7-amino-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10882089
(6R,7R)-7-amino-3-[(2-methyl-6-oxopyran-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67941354
(6R)-7-amino-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67887386

Frequently Asked Questions

What is the IUPAC name of [(6S)-7-amino-3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?
The IUPAC name of [(6S)-7-amino-3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate (CID 70567939) is [(6S)-7-amino-3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate.
What is the SMILES notation for [(6S)-7-amino-3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?
The canonical SMILES for [(6S)-7-amino-3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate is Nc1cc(N)nc(SCC2=C(OC(=O)O)N3C(=O)C(N)[C@@H]3SC2)n1.
What is the InChIKey of [(6S)-7-amino-3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?
The InChIKey is LULNCYUCTUSASG-MHPPCMCBSA-N. The full InChI is InChI=1S/C12H14N6O4S2/c13-5-1-6(14)17-11(16-5)24-3-4-2-23-10-7(15)8(19)18(10)9(4)22-12(20)21/h1,7,10H,2-3,15H2,(H,20,21)(H4,13,14,16,17)/t7?,10-/m0/s1.
What are the key properties of [(6S)-7-amino-3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?
[(6S)-7-amino-3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate has a molecular weight of 370.42 g/mol, XLogP of -0.12, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-7-amino-3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate is sourced from PubChem (CID 70567939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).