(2S,3R,4S,5S)-2-[6-amino-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C18H21N7O5 — CID 51443517

About (2S,3R,4S,5S)-2-[6-amino-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2S,3R,4S,5S)-2-[6-amino-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 51443517) has the molecular formula C18H21N7O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-[6-amino-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S)-2-[6-amino-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 51443517
• Molecular Formula: C18H21N7O5
• Molecular Weight: 415.41 g/mol
• Exact Mass: 415.16
• IUPAC Name: (2S,3R,4S,5S)-2-[6-amino-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: COc1ccc(/C=N\Nc2nc3c(N)ncnc3n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C18H21N7O5/c1-29-10-4-2-9(3-5-10)6-22-24-18-23-12-15(19)20-8-21-16(12)25(18)17-14(28)13(27)11(7-26)30-17/h2-6,8,11,13-14,17,26-28H,7H2,1H3,(H,23,24)(H2,19,20,21)/b22-6-/t11-,13+,14+,17-/m0/s1
• InChIKey: FKUNDSQGUUSYPH-UZRLYKFASA-N
• XLogP: -0.53
• TPSA: 173.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.41
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-2-[6-amino-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (2S,3R,4S,5S)-2-[6-amino-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 51443517) is (2S,3R,4S,5S)-2-[6-amino-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for (2S,3R,4S,5S)-2-[6-amino-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for (2S,3R,4S,5S)-2-[6-amino-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is COc1ccc(/C=N\Nc2nc3c(N)ncnc3n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1.

What is the InChIKey of (2S,3R,4S,5S)-2-[6-amino-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is FKUNDSQGUUSYPH-UZRLYKFASA-N. The full InChI is InChI=1S/C18H21N7O5/c1-29-10-4-2-9(3-5-10)6-22-24-18-23-12-15(19)20-8-21-16(12)25(18)17-14(28)13(27)11(7-26)30-17/h2-6,8,11,13-14,17,26-28H,7H2,1H3,(H,23,24)(H2,19,20,21)/b22-6-/t11-,13+,14+,17-/m0/s1.

What are the key properties of (2S,3R,4S,5S)-2-[6-amino-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

(2S,3R,4S,5S)-2-[6-amino-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 415.41 g/mol, XLogP of -0.53, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S)-2-[6-amino-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 51443517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).