2-[(6-aminopurin-9-yl)methoxy]-3-chloropropan-1-ol

C9H12ClN5O2 — CID 14410788

IUPAC2-[(6-aminopurin-9-yl)methoxy]-3-chloropropan-1-ol
SMILESNc1ncnc2c1ncn2COC(CO)CCl
InChIInChI=1S/C9H12ClN5O2/c10-1-6(2-16)17-5-15-4-14-7-8(11)12-3-13-9(7)15/h3-4,6,16H,1-2,5H2,(H2,11,12,13)
InChIKeyQWMUDWMIDTZAOV-UHFFFAOYSA-N
MW257.68 g/mol
LogP-0.02
Rot. Bonds5

About 2-[(6-aminopurin-9-yl)methoxy]-3-chloropropan-1-ol

2-[(6-aminopurin-9-yl)methoxy]-3-chloropropan-1-ol (PubChem CID 14410788) has the molecular formula C9H12ClN5O2 and a molecular weight of 257.68 g/mol. Its IUPAC name is 2-[(6-aminopurin-9-yl)methoxy]-3-chloropropan-1-ol.

Molecular Properties

Compound Name2-[(6-aminopurin-9-yl)methoxy]-3-chloropropan-1-ol
PubChem CID14410788
Molecular FormulaC9H12ClN5O2
Molecular Weight257.68 g/mol
Exact Mass257.07
IUPAC Name2-[(6-aminopurin-9-yl)methoxy]-3-chloropropan-1-ol
SMILESNc1ncnc2c1ncn2COC(CO)CCl
InChIInChI=1S/C9H12ClN5O2/c10-1-6(2-16)17-5-15-4-14-7-8(11)12-3-13-9(7)15/h3-4,6,16H,1-2,5H2,(H2,11,12,13)
InChIKeyQWMUDWMIDTZAOV-UHFFFAOYSA-N
XLogP-0.02
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[(6-aminopurin-9-yl)methoxy]-3-methoxycarbonyloxypropyl] methyl carbonate
CID 70449513
9-(2-chloroethoxymethyl)purin-6-amine
CID 10013983
(1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-chloro-3-hydroxypropan-2-yl]oxypropan-2-ol
CID 121245886
[2-[(6-aminopurin-9-yl)methoxy]-3-butoxycarbonyloxypropyl] butyl carbonate
CID 70450455
2-[(6-aminopurin-9-yl)methyl]propane-1,2,3-triol
CID 14283773
2-[(6-amino-8-bromopurin-9-yl)methoxy]propane-1,3-diol
CID 71324086
9-[(E)-4-chlorobut-2-enyl]purin-6-amine
CID 14408818
1-[(6-aminopurin-9-yl)methoxy]butan-2-yloxy-hydroxy-oxophosphanium
CID 173311728
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740
[2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)purin-6-yl]-trimethylazanium
CID 11013029
[(E)-1-[(6-aminopurin-9-yl)methoxy]prop-1-enyl]phosphonic acid
CID 67880418
1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonous acid
CID 144949236

Frequently Asked Questions

What is the IUPAC name of 2-[(6-aminopurin-9-yl)methoxy]-3-chloropropan-1-ol?
The IUPAC name of 2-[(6-aminopurin-9-yl)methoxy]-3-chloropropan-1-ol (CID 14410788) is 2-[(6-aminopurin-9-yl)methoxy]-3-chloropropan-1-ol.
What is the SMILES notation for 2-[(6-aminopurin-9-yl)methoxy]-3-chloropropan-1-ol?
The canonical SMILES for 2-[(6-aminopurin-9-yl)methoxy]-3-chloropropan-1-ol is Nc1ncnc2c1ncn2COC(CO)CCl.
What is the InChIKey of 2-[(6-aminopurin-9-yl)methoxy]-3-chloropropan-1-ol?
The InChIKey is QWMUDWMIDTZAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5O2/c10-1-6(2-16)17-5-15-4-14-7-8(11)12-3-13-9(7)15/h3-4,6,16H,1-2,5H2,(H2,11,12,13).
What are the key properties of 2-[(6-aminopurin-9-yl)methoxy]-3-chloropropan-1-ol?
2-[(6-aminopurin-9-yl)methoxy]-3-chloropropan-1-ol has a molecular weight of 257.68 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-aminopurin-9-yl)methoxy]-3-chloropropan-1-ol is sourced from PubChem (CID 14410788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).