(2R)-2-[[5-[6-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)hexyl]thiophene-2-carbonyl]amino]pentanedioic acid

C22H26N4O6S2 — CID 24770898

About (2R)-2-[[5-[6-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)hexyl]thiophene-2-carbonyl]amino]pentanedioic acid

(2R)-2-[[5-[6-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)hexyl]thiophene-2-carbonyl]amino]pentanedioic acid (PubChem CID 24770898) has the molecular formula C22H26N4O6S2 and a molecular weight of 506.61 g/mol. Its IUPAC name is (2R)-2-[[5-[6-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)hexyl]thiophene-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[[5-[6-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)hexyl]thiophene-2-carbonyl]amino]pentanedioic acid
• PubChem CID: 24770898
• Molecular Formula: C22H26N4O6S2
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.13
• IUPAC Name: (2R)-2-[[5-[6-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)hexyl]thiophene-2-carbonyl]amino]pentanedioic acid
• SMILES: Nc1nc2sc(CCCCCCc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
• InChI: InChI=1S/C22H26N4O6S2/c23-22-25-18(29)14-11-13(34-20(14)26-22)6-4-2-1-3-5-12-7-9-16(33-12)19(30)24-15(21(31)32)8-10-17(27)28/h7,9,11,15H,1-6,8,10H2,(H,24,30)(H,27,28)(H,31,32)(H3,23,25,26,29)/t15-/m1/s1
• InChIKey: FSLMIDNNJSTXKD-OAHLLOKOSA-N
• XLogP: 3.02
• TPSA: 175.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[6-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)hexyl]thiophene-2-carbonyl]amino]pentanedioic acid?

The IUPAC name of (2R)-2-[[5-[6-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)hexyl]thiophene-2-carbonyl]amino]pentanedioic acid (CID 24770898) is (2R)-2-[[5-[6-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)hexyl]thiophene-2-carbonyl]amino]pentanedioic acid.

What is the SMILES notation for (2R)-2-[[5-[6-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)hexyl]thiophene-2-carbonyl]amino]pentanedioic acid?

The canonical SMILES for (2R)-2-[[5-[6-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)hexyl]thiophene-2-carbonyl]amino]pentanedioic acid is Nc1nc2sc(CCCCCCc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1.

What is the InChIKey of (2R)-2-[[5-[6-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)hexyl]thiophene-2-carbonyl]amino]pentanedioic acid?

The InChIKey is FSLMIDNNJSTXKD-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26N4O6S2/c23-22-25-18(29)14-11-13(34-20(14)26-22)6-4-2-1-3-5-12-7-9-16(33-12)19(30)24-15(21(31)32)8-10-17(27)28/h7,9,11,15H,1-6,8,10H2,(H,24,30)(H,27,28)(H,31,32)(H3,23,25,26,29)/t15-/m1/s1.

What are the key properties of (2R)-2-[[5-[6-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)hexyl]thiophene-2-carbonyl]amino]pentanedioic acid?

(2R)-2-[[5-[6-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)hexyl]thiophene-2-carbonyl]amino]pentanedioic acid has a molecular weight of 506.61 g/mol, XLogP of 3.02, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-[6-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)hexyl]thiophene-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 24770898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).