2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexyl]-[2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]acetic acid

C17H27N9O4 — CID 171442582

About 2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexyl]-[2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]acetic acid

2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexyl]-[2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]acetic acid (PubChem CID 171442582) has the molecular formula C17H27N9O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexyl]-[2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexyl]-[2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]acetic acid
• PubChem CID: 171442582
• Molecular Formula: C17H27N9O4
• Molecular Weight: 421.46 g/mol
• Exact Mass: 421.22
• IUPAC Name: 2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexyl]-[2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]acetic acid
• SMILES: NC(N)=NCCCC[C@H](N)CN(CC(=O)O)C(=O)Cn1ccc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C17H27N9O4/c18-10(3-1-2-5-22-16(19)20)7-26(9-13(28)29)12(27)8-25-6-4-11-14(25)23-17(21)24-15(11)30/h4,6,10H,1-3,5,7-9,18H2,(H,28,29)(H4,19,20,22)(H3,21,23,24,30)/t10-/m0/s1
• InChIKey: SPXZUNDKJYBHNL-JTQLQIEISA-N
• XLogP: -2.01
• TPSA: 224.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.46
LogP ≤ 5	-2.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexyl]-[2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexyl]-[2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]acetic acid (CID 171442582) is 2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexyl]-[2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexyl]-[2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexyl]-[2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]acetic acid is NC(N)=NCCCC[C@H](N)CN(CC(=O)O)C(=O)Cn1ccc2c(=O)[nH]c(N)nc21.

What is the InChIKey of 2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexyl]-[2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]acetic acid?

The InChIKey is SPXZUNDKJYBHNL-JTQLQIEISA-N. The full InChI is InChI=1S/C17H27N9O4/c18-10(3-1-2-5-22-16(19)20)7-26(9-13(28)29)12(27)8-25-6-4-11-14(25)23-17(21)24-15(11)30/h4,6,10H,1-3,5,7-9,18H2,(H,28,29)(H4,19,20,22)(H3,21,23,24,30)/t10-/m0/s1.

What are the key properties of 2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexyl]-[2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]acetic acid?

2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexyl]-[2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]acetic acid has a molecular weight of 421.46 g/mol, XLogP of -2.01, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexyl]-[2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 171442582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).