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

C17H19N7O5 — CID 136783647

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

(2R,3R,4S,5R)-2-[6-amino-8-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 136783647) has the molecular formula C17H19N7O5 and a molecular weight of 401.38 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-8-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[6-amino-8-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 136783647
• Molecular Formula: C17H19N7O5
• Molecular Weight: 401.38 g/mol
• Exact Mass: 401.14
• IUPAC Name: (2R,3R,4S,5R)-2-[6-amino-8-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: Nc1ncnc2c1nc(N/N=C\c1ccc(O)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C17H19N7O5/c18-14-11-15(20-7-19-14)24(16-13(28)12(27)10(6-25)29-16)17(22-11)23-21-5-8-1-3-9(26)4-2-8/h1-5,7,10,12-13,16,25-28H,6H2,(H,22,23)(H2,18,19,20)/b21-5-/t10-,12-,13-,16-/m1/s1
• InChIKey: UUWMKIXWBJBBFG-QGRJEIQKSA-N
• XLogP: -0.83
• TPSA: 184.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	401.38
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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 (2R,3R,4S,5R)-2-[6-amino-8-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 136783647) is (2R,3R,4S,5R)-2-[6-amino-8-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

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

The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-8-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1nc(N/N=C\c1ccc(O)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.

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

The InChIKey is UUWMKIXWBJBBFG-QGRJEIQKSA-N. The full InChI is InChI=1S/C17H19N7O5/c18-14-11-15(20-7-19-14)24(16-13(28)12(27)10(6-25)29-16)17(22-11)23-21-5-8-1-3-9(26)4-2-8/h1-5,7,10,12-13,16,25-28H,6H2,(H,22,23)(H2,18,19,20)/b21-5-/t10-,12-,13-,16-/m1/s1.

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

(2R,3R,4S,5R)-2-[6-amino-8-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 401.38 g/mol, XLogP of -0.83, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[6-amino-8-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 136783647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).