[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-chloropropyl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate

C19H30ClN7O5 — CID 169433321

About [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-chloropropyl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate

[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-chloropropyl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate (PubChem CID 169433321) has the molecular formula C19H30ClN7O5 and a molecular weight of 471.95 g/mol. Its IUPAC name is [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-chloropropyl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-chloropropyl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate
• PubChem CID: 169433321
• Molecular Formula: C19H30ClN7O5
• Molecular Weight: 471.95 g/mol
• Exact Mass: 471.20
• IUPAC Name: [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-chloropropyl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate
• SMILES: CC(C)[C@@H](N)C(=O)N[C@@H](C(=O)OCC(CCl)OCn1cnc2c(=O)[nH]c(N)nc21)C(C)C
• InChI: InChI=1S/C19H30ClN7O5/c1-9(2)12(21)16(28)24-13(10(3)4)18(30)31-6-11(5-20)32-8-27-7-23-14-15(27)25-19(22)26-17(14)29/h7,9-13H,5-6,8,21H2,1-4H3,(H,24,28)(H3,22,25,26,29)/t11?,12-,13-/m1/s1
• InChIKey: BQYXVSFVNUSCOL-VFRRUGBOSA-N
• XLogP: -0.05
• TPSA: 180.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.95
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-chloropropyl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate?

The IUPAC name of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-chloropropyl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate (CID 169433321) is [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-chloropropyl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate.

What is the SMILES notation for [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-chloropropyl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate?

The canonical SMILES for [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-chloropropyl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate is CC(C)[C@@H](N)C(=O)N[C@@H](C(=O)OCC(CCl)OCn1cnc2c(=O)[nH]c(N)nc21)C(C)C.

What is the InChIKey of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-chloropropyl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate?

The InChIKey is BQYXVSFVNUSCOL-VFRRUGBOSA-N. The full InChI is InChI=1S/C19H30ClN7O5/c1-9(2)12(21)16(28)24-13(10(3)4)18(30)31-6-11(5-20)32-8-27-7-23-14-15(27)25-19(22)26-17(14)29/h7,9-13H,5-6,8,21H2,1-4H3,(H,24,28)(H3,22,25,26,29)/t11?,12-,13-/m1/s1.

What are the key properties of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-chloropropyl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate?

[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-chloropropyl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate has a molecular weight of 471.95 g/mol, XLogP of -0.05, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-chloropropyl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 169433321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).