(2S)-2-amino-5-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid

C18H28IN7O5 — CID 123808034

About (2S)-2-amino-5-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid

(2S)-2-amino-5-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid (PubChem CID 123808034) has the molecular formula C18H28IN7O5 and a molecular weight of 549.37 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid
• PubChem CID: 123808034
• Molecular Formula: C18H28IN7O5
• Molecular Weight: 549.37 g/mol
• Exact Mass: 549.12
• IUPAC Name: (2S)-2-amino-5-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid
• SMILES: CNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCI)CCC[C@H](N)C(=O)O)C(O)[C@@H]1O
• InChI: InChI=1S/C18H28IN7O5/c1-21-15-12-16(23-8-22-15)26(9-24-12)17-14(28)13(27)11(31-17)7-25(6-4-19)5-2-3-10(20)18(29)30/h8-11,13-14,17,27-28H,2-7,20H2,1H3,(H,29,30)(H,21,22,23)/t10-,11+,13?,14-,17+/m0/s1
• InChIKey: NJFZSFILXMRKRL-JJASCPDDSA-N
• XLogP: -0.58
• TPSA: 171.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.37
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid?

The IUPAC name of (2S)-2-amino-5-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid (CID 123808034) is (2S)-2-amino-5-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid is CNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCI)CCC[C@H](N)C(=O)O)C(O)[C@@H]1O.

What is the InChIKey of (2S)-2-amino-5-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid?

The InChIKey is NJFZSFILXMRKRL-JJASCPDDSA-N. The full InChI is InChI=1S/C18H28IN7O5/c1-21-15-12-16(23-8-22-15)26(9-24-12)17-14(28)13(27)11(31-17)7-25(6-4-19)5-2-3-10(20)18(29)30/h8-11,13-14,17,27-28H,2-7,20H2,1H3,(H,29,30)(H,21,22,23)/t10-,11+,13?,14-,17+/m0/s1.

What are the key properties of (2S)-2-amino-5-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid?

(2S)-2-amino-5-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid has a molecular weight of 549.37 g/mol, XLogP of -0.58, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid is sourced from PubChem (CID 123808034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).