2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-7-ethyl-1-methyl-1,8-dihydropurin-1-ium-6-one iodide

C12H22IN5O4 — CID 70457332

IUPAC2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-7-ethyl-1-methyl-1,8-dihydropurin-1-ium-6-one iodide
SMILESCCN1CN(COC(CO)CO)C2=C1C(=O)[NH+](C)C(N)=N2.[I-]
InChIInChI=1S/C12H21N5O4.HI/c1-3-16-6-17(7-21-8(4-18)5-19)10-9(16)11(20)15(2)12(13)14-10;/h8,18-19H,3-7H2,1-2H3,(H2,13,14);1H
InChIKeyYHBGJFVUZVVVNS-UHFFFAOYSA-N
MW427.24 g/mol
LogP-6.55
Rot. Bonds6

About 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-7-ethyl-1-methyl-1,8-dihydropurin-1-ium-6-one iodide

2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-7-ethyl-1-methyl-1,8-dihydropurin-1-ium-6-one iodide (PubChem CID 70457332) has the molecular formula C12H22IN5O4 and a molecular weight of 427.24 g/mol. Its IUPAC name is 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-7-ethyl-1-methyl-1,8-dihydropurin-1-ium-6-one iodide.

Molecular Properties

Compound Name2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-7-ethyl-1-methyl-1,8-dihydropurin-1-ium-6-one iodide
PubChem CID70457332
Molecular FormulaC12H22IN5O4
Molecular Weight427.24 g/mol
Exact Mass427.07
IUPAC Name2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-7-ethyl-1-methyl-1,8-dihydropurin-1-ium-6-one iodide
SMILESCCN1CN(COC(CO)CO)C2=C1C(=O)[NH+](C)C(N)=N2.[I-]
InChIInChI=1S/C12H21N5O4.HI/c1-3-16-6-17(7-21-8(4-18)5-19)10-9(16)11(20)15(2)12(13)14-10;/h8,18-19H,3-7H2,1-2H3,(H2,13,14);1H
InChIKeyYHBGJFVUZVVVNS-UHFFFAOYSA-N
XLogP-6.55
TPSA116.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.24
LogP ≤ 5-6.55
H-Bond Donors ≤ 54
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 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-7-ethyl-1-methyl-1,8-dihydropurin-1-ium-6-one iodide?
The IUPAC name of 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-7-ethyl-1-methyl-1,8-dihydropurin-1-ium-6-one iodide (CID 70457332) is 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-7-ethyl-1-methyl-1,8-dihydropurin-1-ium-6-one iodide.
What is the SMILES notation for 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-7-ethyl-1-methyl-1,8-dihydropurin-1-ium-6-one iodide?
The canonical SMILES for 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-7-ethyl-1-methyl-1,8-dihydropurin-1-ium-6-one iodide is CCN1CN(COC(CO)CO)C2=C1C(=O)[NH+](C)C(N)=N2.[I-].
What is the InChIKey of 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-7-ethyl-1-methyl-1,8-dihydropurin-1-ium-6-one iodide?
The InChIKey is YHBGJFVUZVVVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O4.HI/c1-3-16-6-17(7-21-8(4-18)5-19)10-9(16)11(20)15(2)12(13)14-10;/h8,18-19H,3-7H2,1-2H3,(H2,13,14);1H.
What are the key properties of 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-7-ethyl-1-methyl-1,8-dihydropurin-1-ium-6-one iodide?
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-7-ethyl-1-methyl-1,8-dihydropurin-1-ium-6-one iodide has a molecular weight of 427.24 g/mol, XLogP of -6.55, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-7-ethyl-1-methyl-1,8-dihydropurin-1-ium-6-one iodide is sourced from PubChem (CID 70457332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).