(2S)-2-[(2,6-diaminopurin-9-yl)methoxy]-2-methoxyethanol

C9H14N6O3 — CID 143717485

IUPAC(2S)-2-[(2,6-diaminopurin-9-yl)methoxy]-2-methoxyethanol
SMILESCO[C@H](CO)OCn1cnc2c(N)nc(N)nc21
InChIInChI=1S/C9H14N6O3/c1-17-5(2-16)18-4-15-3-12-6-7(10)13-9(11)14-8(6)15/h3,5,16H,2,4H2,1H3,(H4,10,11,13,14)/t5-/m0/s1
InChIKeyVCTJOUNAEZPAIT-YFKPBYRVSA-N
MW254.25 g/mol
LogP-1.07
Rot. Bonds5

About (2S)-2-[(2,6-diaminopurin-9-yl)methoxy]-2-methoxyethanol

(2S)-2-[(2,6-diaminopurin-9-yl)methoxy]-2-methoxyethanol (PubChem CID 143717485) has the molecular formula C9H14N6O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is (2S)-2-[(2,6-diaminopurin-9-yl)methoxy]-2-methoxyethanol.

Molecular Properties

Compound Name(2S)-2-[(2,6-diaminopurin-9-yl)methoxy]-2-methoxyethanol
PubChem CID143717485
Molecular FormulaC9H14N6O3
Molecular Weight254.25 g/mol
Exact Mass254.11
IUPAC Name(2S)-2-[(2,6-diaminopurin-9-yl)methoxy]-2-methoxyethanol
SMILESCO[C@H](CO)OCn1cnc2c(N)nc(N)nc21
InChIInChI=1S/C9H14N6O3/c1-17-5(2-16)18-4-15-3-12-6-7(10)13-9(11)14-8(6)15/h3,5,16H,2,4H2,1H3,(H4,10,11,13,14)/t5-/m0/s1
InChIKeyVCTJOUNAEZPAIT-YFKPBYRVSA-N
XLogP-1.07
TPSA134.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(2,6-diaminopurin-9-yl)methyl]propane-1,3-diol
CID 15516211
[2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)purin-6-yl]-trimethylazanium
CID 11013029
2-[(2-amino-6-methylpurin-9-yl)methoxy]butan-1-ol
CID 91543921
(2R)-1-(2,6-diaminopurin-9-yl)propan-2-ol
CID 70039769
9-[(2S)-3-methoxy-2-methylpropyl]purine-2,6-diamine
CID 163571544
(2R,3R)-3-(2,6-diaminopurin-9-yl)-3-(2-hydroxyethoxy)-2-methoxypropan-1-ol
CID 168757086
2-[2-(2,6-diaminopurin-9-yl)ethoxy]ethanol
CID 143078293
9-[(2S)-3-fluoro-2-(phosphanylmethoxy)propyl]purine-2,6-diamine
CID 68817309
9-[3-fluoro-2-(phosphanylmethoxy)propyl]purine-2,6-diamine
CID 67642946
9-propylpurine-2,6-diamine;dihydrochloride
CID 141031131
(2R)-1-(2,6-diaminopurin-9-yl)-3-ethoxypropan-2-ol
CID 67450867
(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 (2S)-2-[(2,6-diaminopurin-9-yl)methoxy]-2-methoxyethanol?
The IUPAC name of (2S)-2-[(2,6-diaminopurin-9-yl)methoxy]-2-methoxyethanol (CID 143717485) is (2S)-2-[(2,6-diaminopurin-9-yl)methoxy]-2-methoxyethanol.
What is the SMILES notation for (2S)-2-[(2,6-diaminopurin-9-yl)methoxy]-2-methoxyethanol?
The canonical SMILES for (2S)-2-[(2,6-diaminopurin-9-yl)methoxy]-2-methoxyethanol is CO[C@H](CO)OCn1cnc2c(N)nc(N)nc21.
What is the InChIKey of (2S)-2-[(2,6-diaminopurin-9-yl)methoxy]-2-methoxyethanol?
The InChIKey is VCTJOUNAEZPAIT-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H14N6O3/c1-17-5(2-16)18-4-15-3-12-6-7(10)13-9(11)14-8(6)15/h3,5,16H,2,4H2,1H3,(H4,10,11,13,14)/t5-/m0/s1.
What are the key properties of (2S)-2-[(2,6-diaminopurin-9-yl)methoxy]-2-methoxyethanol?
(2S)-2-[(2,6-diaminopurin-9-yl)methoxy]-2-methoxyethanol has a molecular weight of 254.25 g/mol, XLogP of -1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-diaminopurin-9-yl)methoxy]-2-methoxyethanol is sourced from PubChem (CID 143717485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).