5-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol

C17H18IN5O3 — CID 146574566

IUPAC5-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol
SMILESCOc1ccc(Nc2nc(I)nc3c2ncn3C2CCCCO2)cc1O
InChIInChI=1S/C17H18IN5O3/c1-25-12-6-5-10(8-11(12)24)20-15-14-16(22-17(18)21-15)23(9-19-14)13-4-2-3-7-26-13/h5-6,8-9,13,24H,2-4,7H2,1H3,(H,20,21,22)
InChIKeyTYZNKLWJEKKMGI-UHFFFAOYSA-N
MW467.27 g/mol
LogP3.59
Rot. Bonds4

About 5-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol

5-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol (PubChem CID 146574566) has the molecular formula C17H18IN5O3 and a molecular weight of 467.27 g/mol. Its IUPAC name is 5-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol.

Molecular Properties

Compound Name5-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol
PubChem CID146574566
Molecular FormulaC17H18IN5O3
Molecular Weight467.27 g/mol
Exact Mass467.05
IUPAC Name5-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol
SMILESCOc1ccc(Nc2nc(I)nc3c2ncn3C2CCCCO2)cc1O
InChIInChI=1S/C17H18IN5O3/c1-25-12-6-5-10(8-11(12)24)20-15-14-16(22-17(18)21-15)23(9-19-14)13-4-2-3-7-26-13/h5-6,8-9,13,24H,2-4,7H2,1H3,(H,20,21,22)
InChIKeyTYZNKLWJEKKMGI-UHFFFAOYSA-N
XLogP3.59
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.27
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol?
The IUPAC name of 5-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol (CID 146574566) is 5-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol.
What is the SMILES notation for 5-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol?
The canonical SMILES for 5-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol is COc1ccc(Nc2nc(I)nc3c2ncn3C2CCCCO2)cc1O.
What is the InChIKey of 5-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol?
The InChIKey is TYZNKLWJEKKMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18IN5O3/c1-25-12-6-5-10(8-11(12)24)20-15-14-16(22-17(18)21-15)23(9-19-14)13-4-2-3-7-26-13/h5-6,8-9,13,24H,2-4,7H2,1H3,(H,20,21,22).
What are the key properties of 5-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol?
5-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol has a molecular weight of 467.27 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol is sourced from PubChem (CID 146574566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).