9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-iodophenyl)methylamino]-1H-purin-6-one

C17H18IN5O4 — CID 136916109

About 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-iodophenyl)methylamino]-1H-purin-6-one

9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-iodophenyl)methylamino]-1H-purin-6-one (PubChem CID 136916109) has the molecular formula C17H18IN5O4 and a molecular weight of 483.27 g/mol. Its IUPAC name is 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-iodophenyl)methylamino]-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-iodophenyl)methylamino]-1H-purin-6-one
• PubChem CID: 136916109
• Molecular Formula: C17H18IN5O4
• Molecular Weight: 483.27 g/mol
• Exact Mass: 483.04
• IUPAC Name: 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-iodophenyl)methylamino]-1H-purin-6-one
• SMILES: O=c1[nH]c(NCc2ccc(I)cc2)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
• InChI: InChI=1S/C17H18IN5O4/c18-10-3-1-9(2-4-10)6-19-17-21-15-14(16(26)22-17)20-8-23(15)13-5-11(25)12(7-24)27-13/h1-4,8,11-13,24-25H,5-7H2,(H2,19,21,22,26)/t11-,12+,13+/m0/s1
• InChIKey: RIGKXTDERZIWMC-YNEHKIRRSA-N
• XLogP: 0.98
• TPSA: 125.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.27
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-iodophenyl)methylamino]-1H-purin-6-one?

The IUPAC name of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-iodophenyl)methylamino]-1H-purin-6-one (CID 136916109) is 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-iodophenyl)methylamino]-1H-purin-6-one.

What is the SMILES notation for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-iodophenyl)methylamino]-1H-purin-6-one?

The canonical SMILES for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-iodophenyl)methylamino]-1H-purin-6-one is O=c1[nH]c(NCc2ccc(I)cc2)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1.

What is the InChIKey of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-iodophenyl)methylamino]-1H-purin-6-one?

The InChIKey is RIGKXTDERZIWMC-YNEHKIRRSA-N. The full InChI is InChI=1S/C17H18IN5O4/c18-10-3-1-9(2-4-10)6-19-17-21-15-14(16(26)22-17)20-8-23(15)13-5-11(25)12(7-24)27-13/h1-4,8,11-13,24-25H,5-7H2,(H2,19,21,22,26)/t11-,12+,13+/m0/s1.

What are the key properties of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-iodophenyl)methylamino]-1H-purin-6-one?

9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-iodophenyl)methylamino]-1H-purin-6-one has a molecular weight of 483.27 g/mol, XLogP of 0.98, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-iodophenyl)methylamino]-1H-purin-6-one is sourced from PubChem (CID 136916109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).