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

C19H23N7O5 — CID 2814995

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

(2S,3S,4R,5S)-2-[6-amino-8-[2-[(2-ethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 2814995) has the molecular formula C19H23N7O5 and a molecular weight of 429.44 g/mol. Its IUPAC name is (2S,3S,4R,5S)-2-[6-amino-8-[2-[(2-ethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2S,3S,4R,5S)-2-[6-amino-8-[2-[(2-ethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 2814995
• Molecular Formula: C19H23N7O5
• Molecular Weight: 429.44 g/mol
• Exact Mass: 429.18
• IUPAC Name: (2S,3S,4R,5S)-2-[6-amino-8-[2-[(2-ethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: CCOc1ccccc1C=NNc1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C19H23N7O5/c1-2-30-11-6-4-3-5-10(11)7-23-25-19-24-13-16(20)21-9-22-17(13)26(19)18-15(29)14(28)12(8-27)31-18/h3-7,9,12,14-15,18,27-29H,2,8H2,1H3,(H,24,25)(H2,20,21,22)/t12-,14-,15-,18-/m0/s1
• InChIKey: FUQMJTSHRCAXGW-OWCBBSPXSA-N
• XLogP: -0.14
• TPSA: 173.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.44
LogP ≤ 5	-0.14
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,3S,4R,5S)-2-[6-amino-8-[2-[(2-ethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (2S,3S,4R,5S)-2-[6-amino-8-[2-[(2-ethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 2814995) is (2S,3S,4R,5S)-2-[6-amino-8-[2-[(2-ethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

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

The canonical SMILES for (2S,3S,4R,5S)-2-[6-amino-8-[2-[(2-ethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CCOc1ccccc1C=NNc1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O.

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

The InChIKey is FUQMJTSHRCAXGW-OWCBBSPXSA-N. The full InChI is InChI=1S/C19H23N7O5/c1-2-30-11-6-4-3-5-10(11)7-23-25-19-24-13-16(20)21-9-22-17(13)26(19)18-15(29)14(28)12(8-27)31-18/h3-7,9,12,14-15,18,27-29H,2,8H2,1H3,(H,24,25)(H2,20,21,22)/t12-,14-,15-,18-/m0/s1.

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

(2S,3S,4R,5S)-2-[6-amino-8-[2-[(2-ethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 429.44 g/mol, XLogP of -0.14, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5S)-2-[6-amino-8-[2-[(2-ethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 2814995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).