6-amino-1-cyclopropyl-5-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione

C17H22N6O5S2 — CID 40862707

About 6-amino-1-cyclopropyl-5-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione

6-amino-1-cyclopropyl-5-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione (PubChem CID 40862707) has the molecular formula C17H22N6O5S2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 6-amino-1-cyclopropyl-5-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-1-cyclopropyl-5-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
• PubChem CID: 40862707
• Molecular Formula: C17H22N6O5S2
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.11
• IUPAC Name: 6-amino-1-cyclopropyl-5-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
• SMILES: Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H22N6O5S2/c1-22-12(6-9-4-5-30(27,28)8-9)20-21-17(22)29-7-11(24)13-14(18)23(10-2-3-10)16(26)19-15(13)25/h9-10H,2-8,18H2,1H3,(H,19,25,26)/t9-/m1/s1
• InChIKey: PJEOYPXDYOQLNA-SECBINFHSA-N
• XLogP: -0.47
• TPSA: 162.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-cyclopropyl-5-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?

The IUPAC name of 6-amino-1-cyclopropyl-5-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione (CID 40862707) is 6-amino-1-cyclopropyl-5-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione.

What is the SMILES notation for 6-amino-1-cyclopropyl-5-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?

The canonical SMILES for 6-amino-1-cyclopropyl-5-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione is Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O.

What is the InChIKey of 6-amino-1-cyclopropyl-5-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?

The InChIKey is PJEOYPXDYOQLNA-SECBINFHSA-N. The full InChI is InChI=1S/C17H22N6O5S2/c1-22-12(6-9-4-5-30(27,28)8-9)20-21-17(22)29-7-11(24)13-14(18)23(10-2-3-10)16(26)19-15(13)25/h9-10H,2-8,18H2,1H3,(H,19,25,26)/t9-/m1/s1.

What are the key properties of 6-amino-1-cyclopropyl-5-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?

6-amino-1-cyclopropyl-5-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione has a molecular weight of 454.53 g/mol, XLogP of -0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-cyclopropyl-5-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 40862707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).