[3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-5-fluorophenyl] dihydrogen phosphate

C17H19FN5O8P — CID 118202250

About [3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-5-fluorophenyl] dihydrogen phosphate

[3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-5-fluorophenyl] dihydrogen phosphate (PubChem CID 118202250) has the molecular formula C17H19FN5O8P and a molecular weight of 471.34 g/mol. Its IUPAC name is [3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-5-fluorophenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-5-fluorophenyl] dihydrogen phosphate
• PubChem CID: 118202250
• Molecular Formula: C17H19FN5O8P
• Molecular Weight: 471.34 g/mol
• Exact Mass: 471.10
• IUPAC Name: [3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-5-fluorophenyl] dihydrogen phosphate
• SMILES: O=P(O)(O)Oc1cc(F)cc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
• InChI: InChI=1S/C17H19FN5O8P/c18-9-1-8(2-10(3-9)31-32(27,28)29)4-19-15-12-16(21-6-20-15)23(7-22-12)17-14(26)13(25)11(5-24)30-17/h1-3,6-7,11,13-14,17,24-26H,4-5H2,(H,19,20,21)(H2,27,28,29)/t11-,13-,14-,17-/m1/s1
• InChIKey: GHXMFZHDKIAWHR-LSCFUAHRSA-N
• XLogP: -0.34
• TPSA: 192.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	471.34
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-5-fluorophenyl] dihydrogen phosphate?

The IUPAC name of [3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-5-fluorophenyl] dihydrogen phosphate (CID 118202250) is [3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-5-fluorophenyl] dihydrogen phosphate.

What is the SMILES notation for [3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-5-fluorophenyl] dihydrogen phosphate?

The canonical SMILES for [3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-5-fluorophenyl] dihydrogen phosphate is O=P(O)(O)Oc1cc(F)cc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1.

What is the InChIKey of [3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-5-fluorophenyl] dihydrogen phosphate?

The InChIKey is GHXMFZHDKIAWHR-LSCFUAHRSA-N. The full InChI is InChI=1S/C17H19FN5O8P/c18-9-1-8(2-10(3-9)31-32(27,28)29)4-19-15-12-16(21-6-20-15)23(7-22-12)17-14(26)13(25)11(5-24)30-17/h1-3,6-7,11,13-14,17,24-26H,4-5H2,(H,19,20,21)(H2,27,28,29)/t11-,13-,14-,17-/m1/s1.

What are the key properties of [3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-5-fluorophenyl] dihydrogen phosphate?

[3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-5-fluorophenyl] dihydrogen phosphate has a molecular weight of 471.34 g/mol, XLogP of -0.34, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-5-fluorophenyl] dihydrogen phosphate is sourced from PubChem (CID 118202250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).