(2R,3S,4R)-2-(hydroxymethyl)-3-methyl-5-[6-[(2Z)-2-(1-pyridin-3-ylethylidene)hydrazinyl]purin-9-yl]oxolane-3,4-diol

C18H21N7O4 — CID 89306841

About (2R,3S,4R)-2-(hydroxymethyl)-3-methyl-5-[6-[(2Z)-2-(1-pyridin-3-ylethylidene)hydrazinyl]purin-9-yl]oxolane-3,4-diol

(2R,3S,4R)-2-(hydroxymethyl)-3-methyl-5-[6-[(2Z)-2-(1-pyridin-3-ylethylidene)hydrazinyl]purin-9-yl]oxolane-3,4-diol (PubChem CID 89306841) has the molecular formula C18H21N7O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is (2R,3S,4R)-2-(hydroxymethyl)-3-methyl-5-[6-[(2Z)-2-(1-pyridin-3-ylethylidene)hydrazinyl]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3S,4R)-2-(hydroxymethyl)-3-methyl-5-[6-[(2Z)-2-(1-pyridin-3-ylethylidene)hydrazinyl]purin-9-yl]oxolane-3,4-diol
• PubChem CID: 89306841
• Molecular Formula: C18H21N7O4
• Molecular Weight: 399.41 g/mol
• Exact Mass: 399.17
• IUPAC Name: (2R,3S,4R)-2-(hydroxymethyl)-3-methyl-5-[6-[(2Z)-2-(1-pyridin-3-ylethylidene)hydrazinyl]purin-9-yl]oxolane-3,4-diol
• SMILES: C/C(=N/Nc1ncnc2c1ncn2C1O[C@H](CO)[C@@](C)(O)[C@H]1O)c1cccnc1
• InChI: InChI=1S/C18H21N7O4/c1-10(11-4-3-5-19-6-11)23-24-15-13-16(21-8-20-15)25(9-22-13)17-14(27)18(2,28)12(7-26)29-17/h3-6,8-9,12,14,17,26-28H,7H2,1-2H3,(H,20,21,24)/b23-10-/t12-,14+,17?,18-/m1/s1
• InChIKey: VBPLNNVICQGCRP-LPKIHDKXSA-N
• XLogP: 0.06
• TPSA: 150.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.41
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 (2R,3S,4R)-2-(hydroxymethyl)-3-methyl-5-[6-[(2Z)-2-(1-pyridin-3-ylethylidene)hydrazinyl]purin-9-yl]oxolane-3,4-diol?

The IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-3-methyl-5-[6-[(2Z)-2-(1-pyridin-3-ylethylidene)hydrazinyl]purin-9-yl]oxolane-3,4-diol (CID 89306841) is (2R,3S,4R)-2-(hydroxymethyl)-3-methyl-5-[6-[(2Z)-2-(1-pyridin-3-ylethylidene)hydrazinyl]purin-9-yl]oxolane-3,4-diol.

What is the SMILES notation for (2R,3S,4R)-2-(hydroxymethyl)-3-methyl-5-[6-[(2Z)-2-(1-pyridin-3-ylethylidene)hydrazinyl]purin-9-yl]oxolane-3,4-diol?

The canonical SMILES for (2R,3S,4R)-2-(hydroxymethyl)-3-methyl-5-[6-[(2Z)-2-(1-pyridin-3-ylethylidene)hydrazinyl]purin-9-yl]oxolane-3,4-diol is C/C(=N/Nc1ncnc2c1ncn2C1O[C@H](CO)[C@@](C)(O)[C@H]1O)c1cccnc1.

What is the InChIKey of (2R,3S,4R)-2-(hydroxymethyl)-3-methyl-5-[6-[(2Z)-2-(1-pyridin-3-ylethylidene)hydrazinyl]purin-9-yl]oxolane-3,4-diol?

The InChIKey is VBPLNNVICQGCRP-LPKIHDKXSA-N. The full InChI is InChI=1S/C18H21N7O4/c1-10(11-4-3-5-19-6-11)23-24-15-13-16(21-8-20-15)25(9-22-13)17-14(27)18(2,28)12(7-26)29-17/h3-6,8-9,12,14,17,26-28H,7H2,1-2H3,(H,20,21,24)/b23-10-/t12-,14+,17?,18-/m1/s1.

What are the key properties of (2R,3S,4R)-2-(hydroxymethyl)-3-methyl-5-[6-[(2Z)-2-(1-pyridin-3-ylethylidene)hydrazinyl]purin-9-yl]oxolane-3,4-diol?

(2R,3S,4R)-2-(hydroxymethyl)-3-methyl-5-[6-[(2Z)-2-(1-pyridin-3-ylethylidene)hydrazinyl]purin-9-yl]oxolane-3,4-diol has a molecular weight of 399.41 g/mol, XLogP of 0.06, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R)-2-(hydroxymethyl)-3-methyl-5-[6-[(2Z)-2-(1-pyridin-3-ylethylidene)hydrazinyl]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 89306841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).