[[(2S)-1-[6-(bromomethylamino)purin-9-yl]propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C20H31BrN5O10P — CID 125387216

About [[(2S)-1-[6-(bromomethylamino)purin-9-yl]propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[[(2S)-1-[6-(bromomethylamino)purin-9-yl]propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 125387216) has the molecular formula C20H31BrN5O10P and a molecular weight of 612.37 g/mol. Its IUPAC name is [[(2S)-1-[6-(bromomethylamino)purin-9-yl]propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

• Compound Name: [[(2S)-1-[6-(bromomethylamino)purin-9-yl]propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
• PubChem CID: 125387216
• Molecular Formula: C20H31BrN5O10P
• Molecular Weight: 612.37 g/mol
• Exact Mass: 611.10
• IUPAC Name: [[(2S)-1-[6-(bromomethylamino)purin-9-yl]propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
• SMILES: CC(C)OC(=O)OCOP(=O)(CO[C@@H](C)Cn1cnc2c(NCBr)ncnc21)OCOC(=O)OC(C)C
• InChI: InChI=1S/C20H31BrN5O10P/c1-13(2)35-19(27)30-10-33-37(29,34-11-31-20(28)36-14(3)4)12-32-15(5)6-26-9-25-16-17(22-7-21)23-8-24-18(16)26/h8-9,13-15H,6-7,10-12H2,1-5H3,(H,22,23,24)/t15-/m0/s1
• InChIKey: BKGBHDULPJOPOR-HNNXBMFYSA-N
• XLogP: 4.22
• TPSA: 171.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.37
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2S)-1-[6-(bromomethylamino)purin-9-yl]propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The IUPAC name of [[(2S)-1-[6-(bromomethylamino)purin-9-yl]propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 125387216) is [[(2S)-1-[6-(bromomethylamino)purin-9-yl]propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

What is the SMILES notation for [[(2S)-1-[6-(bromomethylamino)purin-9-yl]propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The canonical SMILES for [[(2S)-1-[6-(bromomethylamino)purin-9-yl]propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is CC(C)OC(=O)OCOP(=O)(CO[C@@H](C)Cn1cnc2c(NCBr)ncnc21)OCOC(=O)OC(C)C.

What is the InChIKey of [[(2S)-1-[6-(bromomethylamino)purin-9-yl]propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The InChIKey is BKGBHDULPJOPOR-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H31BrN5O10P/c1-13(2)35-19(27)30-10-33-37(29,34-11-31-20(28)36-14(3)4)12-32-15(5)6-26-9-25-16-17(22-7-21)23-8-24-18(16)26/h8-9,13-15H,6-7,10-12H2,1-5H3,(H,22,23,24)/t15-/m0/s1.

What are the key properties of [[(2S)-1-[6-(bromomethylamino)purin-9-yl]propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

[[(2S)-1-[6-(bromomethylamino)purin-9-yl]propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 612.37 g/mol, XLogP of 4.22, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S)-1-[6-(bromomethylamino)purin-9-yl]propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 125387216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).