[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C18H24ClFN6O6 — CID 139431163

About [(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 139431163) has the molecular formula C18H24ClFN6O6 and a molecular weight of 474.88 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 139431163
• Molecular Formula: C18H24ClFN6O6
• Molecular Weight: 474.88 g/mol
• Exact Mass: 474.14
• IUPAC Name: [(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: C[C@H](NC(=O)OC(C)(C)C)C(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O
• InChI: InChI=1S/C18H24ClFN6O6/c1-7(23-17(29)32-18(2,3)4)15(28)30-5-8-11(27)9(20)14(31-8)26-6-22-10-12(21)24-16(19)25-13(10)26/h6-9,11,14,27H,5H2,1-4H3,(H,23,29)(H2,21,24,25)/t7-,8+,9-,11+,14+/m0/s1
• InChIKey: QUGAFLUARHJGTQ-KPLLRRJNSA-N
• XLogP: 1.11
• TPSA: 163.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.88
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of [(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 139431163) is [(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for [(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for [(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C[C@H](NC(=O)OC(C)(C)C)C(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O.

What is the InChIKey of [(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is QUGAFLUARHJGTQ-KPLLRRJNSA-N. The full InChI is InChI=1S/C18H24ClFN6O6/c1-7(23-17(29)32-18(2,3)4)15(28)30-5-8-11(27)9(20)14(31-8)26-6-22-10-12(21)24-16(19)25-13(10)26/h6-9,11,14,27H,5H2,1-4H3,(H,23,29)(H2,21,24,25)/t7-,8+,9-,11+,14+/m0/s1.

What are the key properties of [(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 474.88 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 139431163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).