(6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-(pyrimidin-2-ylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C18H22N6O4S — CID 57008100

About (6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-(pyrimidin-2-ylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-(pyrimidin-2-ylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 57008100) has the molecular formula C18H22N6O4S and a molecular weight of 418.48 g/mol. Its IUPAC name is (6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-(pyrimidin-2-ylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-(pyrimidin-2-ylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 57008100
• Molecular Formula: C18H22N6O4S
• Molecular Weight: 418.48 g/mol
• Exact Mass: 418.14
• IUPAC Name: (6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-(pyrimidin-2-ylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC1C(SC2CN=C(Nc3ncccn3)NC2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C12
• InChI: InChI=1S/C18H22N6O4S/c1-8-12-11(9(2)25)15(26)24(12)13(16(27)28)14(8)29-10-6-21-18(22-7-10)23-17-19-4-3-5-20-17/h3-5,8-12,25H,6-7H2,1-2H3,(H,27,28)(H2,19,20,21,22,23)/t8?,9-,11-,12?/m1/s1
• InChIKey: PDWSCXFLAGBZAN-WTRIOQAGSA-N
• XLogP: 0.10
• TPSA: 140.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.48
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-(pyrimidin-2-ylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-(pyrimidin-2-ylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 57008100) is (6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-(pyrimidin-2-ylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-(pyrimidin-2-ylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-(pyrimidin-2-ylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC1C(SC2CN=C(Nc3ncccn3)NC2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C12.

What is the InChIKey of (6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-(pyrimidin-2-ylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is PDWSCXFLAGBZAN-WTRIOQAGSA-N. The full InChI is InChI=1S/C18H22N6O4S/c1-8-12-11(9(2)25)15(26)24(12)13(16(27)28)14(8)29-10-6-21-18(22-7-10)23-17-19-4-3-5-20-17/h3-5,8-12,25H,6-7H2,1-2H3,(H,27,28)(H2,19,20,21,22,23)/t8?,9-,11-,12?/m1/s1.

What are the key properties of (6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-(pyrimidin-2-ylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-(pyrimidin-2-ylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 418.48 g/mol, XLogP of 0.10, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-(pyrimidin-2-ylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 57008100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).