(2S)-2-[[2-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-3-carbonyl]amino]pentanedioic acid

C19H23N5O6S — CID 135977978

About (2S)-2-[[2-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-3-carbonyl]amino]pentanedioic acid

(2S)-2-[[2-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-3-carbonyl]amino]pentanedioic acid (PubChem CID 135977978) has the molecular formula C19H23N5O6S and a molecular weight of 449.49 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-3-carbonyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-3-carbonyl]amino]pentanedioic acid
• PubChem CID: 135977978
• Molecular Formula: C19H23N5O6S
• Molecular Weight: 449.49 g/mol
• Exact Mass: 449.14
• IUPAC Name: (2S)-2-[[2-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-3-carbonyl]amino]pentanedioic acid
• SMILES: Nc1nc2c(c(=O)[nH]1)CC(CCc1sccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)CN2
• InChI: InChI=1S/C19H23N5O6S/c20-19-23-15-11(17(28)24-19)7-9(8-21-15)1-3-13-10(5-6-31-13)16(27)22-12(18(29)30)2-4-14(25)26/h5-6,9,12H,1-4,7-8H2,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t9?,12-/m0/s1
• InChIKey: FXPRGIUHBBDENL-ACGXKRRESA-N
• XLogP: 0.68
• TPSA: 187.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.49
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-3-carbonyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[2-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-3-carbonyl]amino]pentanedioic acid (CID 135977978) is (2S)-2-[[2-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-3-carbonyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[2-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-3-carbonyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[2-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-3-carbonyl]amino]pentanedioic acid is Nc1nc2c(c(=O)[nH]1)CC(CCc1sccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)CN2.

What is the InChIKey of (2S)-2-[[2-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-3-carbonyl]amino]pentanedioic acid?

The InChIKey is FXPRGIUHBBDENL-ACGXKRRESA-N. The full InChI is InChI=1S/C19H23N5O6S/c20-19-23-15-11(17(28)24-19)7-9(8-21-15)1-3-13-10(5-6-31-13)16(27)22-12(18(29)30)2-4-14(25)26/h5-6,9,12H,1-4,7-8H2,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t9?,12-/m0/s1.

What are the key properties of (2S)-2-[[2-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-3-carbonyl]amino]pentanedioic acid?

(2S)-2-[[2-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-3-carbonyl]amino]pentanedioic acid has a molecular weight of 449.49 g/mol, XLogP of 0.68, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-3-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 135977978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).