[(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrothiophen-5-yl]methyl (2S)-2-amino-3-methylbutanoate

C19H29N5O6S — CID 165408910

About [(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrothiophen-5-yl]methyl (2S)-2-amino-3-methylbutanoate

[(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrothiophen-5-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 165408910) has the molecular formula C19H29N5O6S and a molecular weight of 455.54 g/mol. Its IUPAC name is [(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrothiophen-5-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrothiophen-5-yl]methyl (2S)-2-amino-3-methylbutanoate
• PubChem CID: 165408910
• Molecular Formula: C19H29N5O6S
• Molecular Weight: 455.54 g/mol
• Exact Mass: 455.18
• IUPAC Name: [(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrothiophen-5-yl]methyl (2S)-2-amino-3-methylbutanoate
• SMILES: CC(C)[C@H](N)C(=O)OCC1=C(OC(=O)[C@@H](N)C(C)C)C(O)[C@H](n2ccc(N)nc2=O)S1
• InChI: InChI=1S/C19H29N5O6S/c1-8(2)12(21)17(26)29-7-10-15(30-18(27)13(22)9(3)4)14(25)16(31-10)24-6-5-11(20)23-19(24)28/h5-6,8-9,12-14,16,25H,7,21-22H2,1-4H3,(H2,20,23,28)/t12-,13-,14?,16+/m0/s1
• InChIKey: AOENGCGUHNUBNM-KNKJBKQJSA-N
• XLogP: -0.30
• TPSA: 185.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.54
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrothiophen-5-yl]methyl (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrothiophen-5-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 165408910) is [(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrothiophen-5-yl]methyl (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrothiophen-5-yl]methyl (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrothiophen-5-yl]methyl (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OCC1=C(OC(=O)[C@@H](N)C(C)C)C(O)[C@H](n2ccc(N)nc2=O)S1.

What is the InChIKey of [(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrothiophen-5-yl]methyl (2S)-2-amino-3-methylbutanoate?

The InChIKey is AOENGCGUHNUBNM-KNKJBKQJSA-N. The full InChI is InChI=1S/C19H29N5O6S/c1-8(2)12(21)17(26)29-7-10-15(30-18(27)13(22)9(3)4)14(25)16(31-10)24-6-5-11(20)23-19(24)28/h5-6,8-9,12-14,16,25H,7,21-22H2,1-4H3,(H2,20,23,28)/t12-,13-,14?,16+/m0/s1.

What are the key properties of [(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrothiophen-5-yl]methyl (2S)-2-amino-3-methylbutanoate?

[(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrothiophen-5-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 455.54 g/mol, XLogP of -0.30, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrothiophen-5-yl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 165408910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).