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

C17H18ClN7O4 — CID 46876729

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

(3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 46876729) has the molecular formula C17H18ClN7O4 and a molecular weight of 419.83 g/mol. Its IUPAC name is (3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 46876729
• Molecular Formula: C17H18ClN7O4
• Molecular Weight: 419.83 g/mol
• Exact Mass: 419.11
• IUPAC Name: (3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: Nc1nc(N/N=C/c2ccccc2Cl)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C17H18ClN7O4/c18-9-4-2-1-3-8(9)5-21-24-17-22-14(19)11-15(23-17)25(7-20-11)16-13(28)12(27)10(6-26)29-16/h1-5,7,10,12-13,16,26-28H,6H2,(H3,19,22,23,24)/b21-5+/t10-,12-,13-,16?/m1/s1
• InChIKey: BTHGHNBTEPTUHZ-PSOSHUPLSA-N
• XLogP: 0.12
• TPSA: 163.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.83
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	5
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 (3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 46876729) is (3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

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

The canonical SMILES for (3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(N/N=C/c2ccccc2Cl)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O.

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

The InChIKey is BTHGHNBTEPTUHZ-PSOSHUPLSA-N. The full InChI is InChI=1S/C17H18ClN7O4/c18-9-4-2-1-3-8(9)5-21-24-17-22-14(19)11-15(23-17)25(7-20-11)16-13(28)12(27)10(6-26)29-16/h1-5,7,10,12-13,16,26-28H,6H2,(H3,19,22,23,24)/b21-5+/t10-,12-,13-,16?/m1/s1.

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

(3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 419.83 g/mol, XLogP of 0.12, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 46876729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).