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

C11H20IN5O4 — CID 70456853

IUPAC2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1,7-dimethyl-1,8-dihydropurin-1-ium-6-one iodide
SMILESCN1CN(COC(CO)CO)C2=C1C(=O)[NH+](C)C(N)=N2.[I-]
InChIInChI=1S/C11H19N5O4.HI/c1-14-5-16(6-20-7(3-17)4-18)9-8(14)10(19)15(2)11(12)13-9;/h7,17-18H,3-6H2,1-2H3,(H2,12,13);1H
InChIKeyLWRLBDGKEFGNAP-UHFFFAOYSA-N
MW413.22 g/mol
LogP-6.94
Rot. Bonds5

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

2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1,7-dimethyl-1,8-dihydropurin-1-ium-6-one iodide (PubChem CID 70456853) has the molecular formula C11H20IN5O4 and a molecular weight of 413.22 g/mol. Its IUPAC name is 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1,7-dimethyl-1,8-dihydropurin-1-ium-6-one iodide.

Molecular Properties

Compound Name2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1,7-dimethyl-1,8-dihydropurin-1-ium-6-one iodide
PubChem CID70456853
Molecular FormulaC11H20IN5O4
Molecular Weight413.22 g/mol
Exact Mass413.06
IUPAC Name2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1,7-dimethyl-1,8-dihydropurin-1-ium-6-one iodide
SMILESCN1CN(COC(CO)CO)C2=C1C(=O)[NH+](C)C(N)=N2.[I-]
InChIInChI=1S/C11H19N5O4.HI/c1-14-5-16(6-20-7(3-17)4-18)9-8(14)10(19)15(2)11(12)13-9;/h7,17-18H,3-6H2,1-2H3,(H2,12,13);1H
InChIKeyLWRLBDGKEFGNAP-UHFFFAOYSA-N
XLogP-6.94
TPSA116.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.22
LogP ≤ 5-6.94
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)-1,7-dimethyl-1,8-dihydropurin-1-ium-6-one iodide?
The IUPAC name of 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1,7-dimethyl-1,8-dihydropurin-1-ium-6-one iodide (CID 70456853) is 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1,7-dimethyl-1,8-dihydropurin-1-ium-6-one iodide.
What is the SMILES notation for 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1,7-dimethyl-1,8-dihydropurin-1-ium-6-one iodide?
The canonical SMILES for 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1,7-dimethyl-1,8-dihydropurin-1-ium-6-one iodide is CN1CN(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)-1,7-dimethyl-1,8-dihydropurin-1-ium-6-one iodide?
The InChIKey is LWRLBDGKEFGNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O4.HI/c1-14-5-16(6-20-7(3-17)4-18)9-8(14)10(19)15(2)11(12)13-9;/h7,17-18H,3-6H2,1-2H3,(H2,12,13);1H.
What are the key properties of 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1,7-dimethyl-1,8-dihydropurin-1-ium-6-one iodide?
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1,7-dimethyl-1,8-dihydropurin-1-ium-6-one iodide has a molecular weight of 413.22 g/mol, XLogP of -6.94, 5 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)-1,7-dimethyl-1,8-dihydropurin-1-ium-6-one iodide is sourced from PubChem (CID 70456853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).