3-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol

C17H18IN5O3 — CID 146574778

IUPAC3-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol
SMILESCOc1c(O)cccc1Nc1nc(I)nc2c1ncn2C1CCCCO1
InChIInChI=1S/C17H18IN5O3/c1-25-14-10(5-4-6-11(14)24)20-15-13-16(22-17(18)21-15)23(9-19-13)12-7-2-3-8-26-12/h4-6,9,12,24H,2-3,7-8H2,1H3,(H,20,21,22)
InChIKeyKFUFJZQIMWCHNR-UHFFFAOYSA-N
MW467.27 g/mol
LogP3.59
Rot. Bonds4

About 3-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol

3-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol (PubChem CID 146574778) has the molecular formula C17H18IN5O3 and a molecular weight of 467.27 g/mol. Its IUPAC name is 3-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol.

Molecular Properties

Compound Name3-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol
PubChem CID146574778
Molecular FormulaC17H18IN5O3
Molecular Weight467.27 g/mol
Exact Mass467.05
IUPAC Name3-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol
SMILESCOc1c(O)cccc1Nc1nc(I)nc2c1ncn2C1CCCCO1
InChIInChI=1S/C17H18IN5O3/c1-25-14-10(5-4-6-11(14)24)20-15-13-16(22-17(18)21-15)23(9-19-13)12-7-2-3-8-26-12/h4-6,9,12,24H,2-3,7-8H2,1H3,(H,20,21,22)
InChIKeyKFUFJZQIMWCHNR-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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Related Compounds

2-methoxy-3-[[2-methylsulfanyl-9-(oxan-2-yl)purin-6-yl]amino]phenol
CID 146574557
N-(2-bromo-3-methoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine
CID 146575136
5-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol
CID 146574566
N-(2,5-dimethoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine
CID 146575045
2-bromo-N-(2,3-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574607
N-(2-ethoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine
CID 146575249
N-(2,3-dimethoxyphenyl)-2-fluoro-9-(oxepan-2-yl)purin-6-amine
CID 162440937
N-(2,3-dichlorophenyl)-2-iodo-9-(oxolan-2-yl)purin-6-amine
CID 146574757
N-cyclopropyl-2-iodo-9-(oxan-2-yl)purin-6-amine
CID 141152403
N-(2-chloro-3-methoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine
CID 146575313
2-[[2-fluoro-9-(oxolan-2-yl)purin-6-yl]amino]-4-methoxyphenol
CID 146575052
4-[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,3-diol
CID 146574987

Frequently Asked Questions

What is the IUPAC name of 3-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol?
The IUPAC name of 3-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol (CID 146574778) is 3-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol.
What is the SMILES notation for 3-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol?
The canonical SMILES for 3-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol is COc1c(O)cccc1Nc1nc(I)nc2c1ncn2C1CCCCO1.
What is the InChIKey of 3-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol?
The InChIKey is KFUFJZQIMWCHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18IN5O3/c1-25-14-10(5-4-6-11(14)24)20-15-13-16(22-17(18)21-15)23(9-19-13)12-7-2-3-8-26-12/h4-6,9,12,24H,2-3,7-8H2,1H3,(H,20,21,22).
What are the key properties of 3-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol?
3-[[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 3-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol is sourced from PubChem (CID 146574778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).