(2S)-2-[[5-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid

C20H24N6O5S — CID 18655442

About (2S)-2-[[5-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid

(2S)-2-[[5-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid (PubChem CID 18655442) has the molecular formula C20H24N6O5S and a molecular weight of 460.52 g/mol. Its IUPAC name is (2S)-2-[[5-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid
• PubChem CID: 18655442
• Molecular Formula: C20H24N6O5S
• Molecular Weight: 460.52 g/mol
• Exact Mass: 460.15
• IUPAC Name: (2S)-2-[[5-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid
• SMILES: Nc1nc(N)c2c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c[nH]c2n1
• InChI: InChI=1S/C20H24N6O5S/c21-16-15-10(9-23-17(15)26-20(22)25-16)3-1-2-4-11-5-7-13(32-11)18(29)24-12(19(30)31)6-8-14(27)28/h5,7,9,12H,1-4,6,8H2,(H,24,29)(H,27,28)(H,30,31)(H5,21,22,23,25,26)/t12-/m0/s1
• InChIKey: HEUBDUFRSKCUJB-LBPRGKRZSA-N
• XLogP: 1.80
• TPSA: 197.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.52
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	6
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 (2S)-2-[[5-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[5-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid (CID 18655442) is (2S)-2-[[5-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[5-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[5-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid is Nc1nc(N)c2c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c[nH]c2n1.

What is the InChIKey of (2S)-2-[[5-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid?

The InChIKey is HEUBDUFRSKCUJB-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H24N6O5S/c21-16-15-10(9-23-17(15)26-20(22)25-16)3-1-2-4-11-5-7-13(32-11)18(29)24-12(19(30)31)6-8-14(27)28/h5,7,9,12H,1-4,6,8H2,(H,24,29)(H,27,28)(H,30,31)(H5,21,22,23,25,26)/t12-/m0/s1.

What are the key properties of (2S)-2-[[5-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid?

(2S)-2-[[5-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid has a molecular weight of 460.52 g/mol, XLogP of 1.80, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 18655442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).