(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;2,2,2-trifluoroacetic acid

C18H17ClF3N5O7 — CID 135307595

About (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;2,2,2-trifluoroacetic acid

(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;2,2,2-trifluoroacetic acid (PubChem CID 135307595) has the molecular formula C18H17ClF3N5O7 and a molecular weight of 507.81 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;2,2,2-trifluoroacetic acid
• PubChem CID: 135307595
• Molecular Formula: C18H17ClF3N5O7
• Molecular Weight: 507.81 g/mol
• Exact Mass: 507.08
• IUPAC Name: (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.ONc1ncnc2c1ncn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C16H16ClN5O5.C2HF3O2/c17-8-3-1-7(2-4-8)10(23)13-11(24)12(25)16(27-13)22-6-20-9-14(21-26)18-5-19-15(9)22;3-2(4,5)1(6)7/h1-6,10-13,16,23-26H,(H,18,19,21);(H,6,7)/t10-,11+,12-,13-,16-;/m1./s1
• InChIKey: CXVHSSJXLLENKO-XAHDBEBOSA-N
• XLogP: 1.27
• TPSA: 183.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	507.81
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;2,2,2-trifluoroacetic acid?

The IUPAC name of (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;2,2,2-trifluoroacetic acid (CID 135307595) is (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.ONc1ncnc2c1ncn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O.

What is the InChIKey of (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;2,2,2-trifluoroacetic acid?

The InChIKey is CXVHSSJXLLENKO-XAHDBEBOSA-N. The full InChI is InChI=1S/C16H16ClN5O5.C2HF3O2/c17-8-3-1-7(2-4-8)10(23)13-11(24)12(25)16(27-13)22-6-20-9-14(21-26)18-5-19-15(9)22;3-2(4,5)1(6)7/h1-6,10-13,16,23-26H,(H,18,19,21);(H,6,7)/t10-,11+,12-,13-,16-;/m1./s1.

What are the key properties of (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;2,2,2-trifluoroacetic acid?

(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;2,2,2-trifluoroacetic acid has a molecular weight of 507.81 g/mol, XLogP of 1.27, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135307595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).