2-amino-9-(2-hydroxyethoxymethyl)-8-iodo-1,7-dimethyl-8H-purin-6-one

C10H16IN5O3 — CID 70456599

IUPAC2-amino-9-(2-hydroxyethoxymethyl)-8-iodo-1,7-dimethyl-8H-purin-6-one
SMILESCN1c2c(nc(N)n(C)c2=O)N(COCCO)C1I
InChIInChI=1S/C10H16IN5O3/c1-14-6-7(13-10(12)15(2)8(6)18)16(9(14)11)5-19-4-3-17/h9,17H,3-5H2,1-2H3,(H2,12,13)
InChIKeyXKWLQYVKNNUUKL-UHFFFAOYSA-N
MW381.17 g/mol
LogP-0.70
Rot. Bonds4

About 2-amino-9-(2-hydroxyethoxymethyl)-8-iodo-1,7-dimethyl-8H-purin-6-one

2-amino-9-(2-hydroxyethoxymethyl)-8-iodo-1,7-dimethyl-8H-purin-6-one (PubChem CID 70456599) has the molecular formula C10H16IN5O3 and a molecular weight of 381.17 g/mol. Its IUPAC name is 2-amino-9-(2-hydroxyethoxymethyl)-8-iodo-1,7-dimethyl-8H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-(2-hydroxyethoxymethyl)-8-iodo-1,7-dimethyl-8H-purin-6-one
PubChem CID70456599
Molecular FormulaC10H16IN5O3
Molecular Weight381.17 g/mol
Exact Mass381.03
IUPAC Name2-amino-9-(2-hydroxyethoxymethyl)-8-iodo-1,7-dimethyl-8H-purin-6-one
SMILESCN1c2c(nc(N)n(C)c2=O)N(COCCO)C1I
InChIInChI=1S/C10H16IN5O3/c1-14-6-7(13-10(12)15(2)8(6)18)16(9(14)11)5-19-4-3-17/h9,17H,3-5H2,1-2H3,(H2,12,13)
InChIKeyXKWLQYVKNNUUKL-UHFFFAOYSA-N
XLogP-0.70
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.17
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(2-hydroxyethoxymethyl)-8-iodo-1,7-dimethyl-8H-purin-6-one?
The IUPAC name of 2-amino-9-(2-hydroxyethoxymethyl)-8-iodo-1,7-dimethyl-8H-purin-6-one (CID 70456599) is 2-amino-9-(2-hydroxyethoxymethyl)-8-iodo-1,7-dimethyl-8H-purin-6-one.
What is the SMILES notation for 2-amino-9-(2-hydroxyethoxymethyl)-8-iodo-1,7-dimethyl-8H-purin-6-one?
The canonical SMILES for 2-amino-9-(2-hydroxyethoxymethyl)-8-iodo-1,7-dimethyl-8H-purin-6-one is CN1c2c(nc(N)n(C)c2=O)N(COCCO)C1I.
What is the InChIKey of 2-amino-9-(2-hydroxyethoxymethyl)-8-iodo-1,7-dimethyl-8H-purin-6-one?
The InChIKey is XKWLQYVKNNUUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16IN5O3/c1-14-6-7(13-10(12)15(2)8(6)18)16(9(14)11)5-19-4-3-17/h9,17H,3-5H2,1-2H3,(H2,12,13).
What are the key properties of 2-amino-9-(2-hydroxyethoxymethyl)-8-iodo-1,7-dimethyl-8H-purin-6-one?
2-amino-9-(2-hydroxyethoxymethyl)-8-iodo-1,7-dimethyl-8H-purin-6-one has a molecular weight of 381.17 g/mol, XLogP of -0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(2-hydroxyethoxymethyl)-8-iodo-1,7-dimethyl-8H-purin-6-one is sourced from PubChem (CID 70456599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).