(2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]-5-oxopentanoic acid

C19H21N5O5S — CID 137169910

About (2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]-5-oxopentanoic acid

(2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 137169910) has the molecular formula C19H21N5O5S and a molecular weight of 431.47 g/mol. Its IUPAC name is (2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 137169910
• Molecular Formula: C19H21N5O5S
• Molecular Weight: 431.47 g/mol
• Exact Mass: 431.13
• IUPAC Name: (2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]-5-oxopentanoic acid
• SMILES: Nc1nc2[nH]cc(CCCc3ccc(C(=O)N[C@@H](CCC=O)C(=O)O)s3)c2c(=O)[nH]1
• InChI: InChI=1S/C19H21N5O5S/c20-19-23-15-14(17(27)24-19)10(9-21-15)3-1-4-11-6-7-13(30-11)16(26)22-12(18(28)29)5-2-8-25/h6-9,12H,1-5H2,(H,22,26)(H,28,29)(H4,20,21,23,24,27)/t12-/m0/s1
• InChIKey: IYGPOTYZUNBHTB-LBPRGKRZSA-N
• XLogP: 1.23
• TPSA: 171.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.47
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]-5-oxopentanoic acid (CID 137169910) is (2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]-5-oxopentanoic acid is Nc1nc2[nH]cc(CCCc3ccc(C(=O)N[C@@H](CCC=O)C(=O)O)s3)c2c(=O)[nH]1.

What is the InChIKey of (2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is IYGPOTYZUNBHTB-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21N5O5S/c20-19-23-15-14(17(27)24-19)10(9-21-15)3-1-4-11-6-7-13(30-11)16(26)22-12(18(28)29)5-2-8-25/h6-9,12H,1-5H2,(H,22,26)(H,28,29)(H4,20,21,23,24,27)/t12-/m0/s1.

What are the key properties of (2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]-5-oxopentanoic acid?

(2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 431.47 g/mol, XLogP of 1.23, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 137169910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).