[2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)purin-6-yl]-trimethylazanium

C12H21N6O3+ — CID 11013029

IUPAC[2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)purin-6-yl]-trimethylazanium
SMILESC[N+](C)(C)c1nc(N)nc2c1ncn2COC(CO)CO
InChIInChI=1S/C12H21N6O3/c1-18(2,3)11-9-10(15-12(13)16-11)17(6-14-9)7-21-8(4-19)5-20/h6,8,19-20H,4-5,7H2,1-3H3,(H2,13,15,16)/q+1
InChIKeyDIEFEGRVXPBUSU-UHFFFAOYSA-N
MW297.34 g/mol
LogP-1.07
Rot. Bonds6

About [2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)purin-6-yl]-trimethylazanium

[2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)purin-6-yl]-trimethylazanium (PubChem CID 11013029) has the molecular formula C12H21N6O3+ and a molecular weight of 297.34 g/mol. Its IUPAC name is [2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)purin-6-yl]-trimethylazanium.

Molecular Properties

Compound Name[2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)purin-6-yl]-trimethylazanium
PubChem CID11013029
Molecular FormulaC12H21N6O3+
Molecular Weight297.34 g/mol
Exact Mass297.17
IUPAC Name[2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)purin-6-yl]-trimethylazanium
SMILESC[N+](C)(C)c1nc(N)nc2c1ncn2COC(CO)CO
InChIInChI=1S/C12H21N6O3/c1-18(2,3)11-9-10(15-12(13)16-11)17(6-14-9)7-21-8(4-19)5-20/h6,8,19-20H,4-5,7H2,1-3H3,(H2,13,15,16)/q+1
InChIKeyDIEFEGRVXPBUSU-UHFFFAOYSA-N
XLogP-1.07
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)purin-6-yl]-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-amino-6-methylpurin-9-yl)methoxy]butan-1-ol
CID 91543921
(2S)-2-[(2,6-diaminopurin-9-yl)methoxy]-2-methoxyethanol
CID 143717485
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740
2-[[5,7-bis(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]methoxy]propane-1,3-diol
CID 134830684
2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one
CID 135749844
2-[(6-aminopurin-9-yl)methoxy]-3-chloropropan-1-ol
CID 14410788
2-amino-9-[[(2R)-4-diethoxyphosphoryl-1-hydroxybutan-2-yl]oxymethyl]-1H-purin-6-one
CID 135531228
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one
CID 135542231
2-[(2,6-diaminopurin-9-yl)methyl]propane-1,3-diol
CID 15516211
2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one
CID 135745173
[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2R)-2-amino-3-methylbutanoate
CID 135543634
(2R)-2-[[2-amino-6-(cyclopropylamino)purin-9-yl]methoxy]pentane-1,3,4-triol
CID 71004119

Frequently Asked Questions

What is the IUPAC name of [2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)purin-6-yl]-trimethylazanium?
The IUPAC name of [2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)purin-6-yl]-trimethylazanium (CID 11013029) is [2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)purin-6-yl]-trimethylazanium.
What is the SMILES notation for [2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)purin-6-yl]-trimethylazanium?
The canonical SMILES for [2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)purin-6-yl]-trimethylazanium is C[N+](C)(C)c1nc(N)nc2c1ncn2COC(CO)CO.
What is the InChIKey of [2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)purin-6-yl]-trimethylazanium?
The InChIKey is DIEFEGRVXPBUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N6O3/c1-18(2,3)11-9-10(15-12(13)16-11)17(6-14-9)7-21-8(4-19)5-20/h6,8,19-20H,4-5,7H2,1-3H3,(H2,13,15,16)/q+1.
What are the key properties of [2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)purin-6-yl]-trimethylazanium?
[2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)purin-6-yl]-trimethylazanium has a molecular weight of 297.34 g/mol, XLogP of -1.07, 6 rotatable bonds, 3 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)purin-6-yl]-trimethylazanium is sourced from PubChem (CID 11013029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).