9-[1-bromo-2-methoxy-3-(oxan-2-yloxy)propan-2-yl]purin-6-amine

C14H20BrN5O3 — CID 14935378

IUPAC9-[1-bromo-2-methoxy-3-(oxan-2-yloxy)propan-2-yl]purin-6-amine
SMILESCOC(CBr)(COC1CCCCO1)n1cnc2c(N)ncnc21
InChIInChI=1S/C14H20BrN5O3/c1-21-14(6-15,7-23-10-4-2-3-5-22-10)20-9-19-11-12(16)17-8-18-13(11)20/h8-10H,2-7H2,1H3,(H2,16,17,18)
InChIKeyBTEGMAFNNWDRKE-UHFFFAOYSA-N
MW386.25 g/mol
LogP1.65
Rot. Bonds6

About 9-[1-bromo-2-methoxy-3-(oxan-2-yloxy)propan-2-yl]purin-6-amine

9-[1-bromo-2-methoxy-3-(oxan-2-yloxy)propan-2-yl]purin-6-amine (PubChem CID 14935378) has the molecular formula C14H20BrN5O3 and a molecular weight of 386.25 g/mol. Its IUPAC name is 9-[1-bromo-2-methoxy-3-(oxan-2-yloxy)propan-2-yl]purin-6-amine.

Molecular Properties

Compound Name9-[1-bromo-2-methoxy-3-(oxan-2-yloxy)propan-2-yl]purin-6-amine
PubChem CID14935378
Molecular FormulaC14H20BrN5O3
Molecular Weight386.25 g/mol
Exact Mass385.07
IUPAC Name9-[1-bromo-2-methoxy-3-(oxan-2-yloxy)propan-2-yl]purin-6-amine
SMILESCOC(CBr)(COC1CCCCO1)n1cnc2c(N)ncnc21
InChIInChI=1S/C14H20BrN5O3/c1-21-14(6-15,7-23-10-4-2-3-5-22-10)20-9-19-11-12(16)17-8-18-13(11)20/h8-10H,2-7H2,1H3,(H2,16,17,18)
InChIKeyBTEGMAFNNWDRKE-UHFFFAOYSA-N
XLogP1.65
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

9-(1-bromo-2-methoxypropan-2-yl)purin-6-amine
CID 14935376
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-ol
CID 24866771
9-[1-(oxan-2-yloxy)-3-(phosphorosooxymethoxy)propyl]purin-6-amine
CID 88685510
6-chloro-9-[2-nitro-1-(oxan-2-yloxy)propan-2-yl]purin-2-amine
CID 11057414
9-(2-cyclopentylethyl)purin-6-amine
CID 123505932
9-[(2R,5R)-5-methyl-4-(2,2,2-tribromoethoxy)oxolan-2-yl]purin-6-amine
CID 67640585
[1-(6-aminopurin-9-yl)-1-methoxyethyl]-oxophosphanium
CID 173101965
9-[3-(2-methylcyclohexyl)oxypropyl]purin-6-amine
CID 66424922
8-(3-methylbutoxy)-9-[(2R)-oxan-2-yl]purin-6-amine
CID 69089530
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(oxan-2-yloxy)phosphoryl]methyl]phosphinic acid
CID 170551005
9-(5-methyldecan-5-yl)purin-6-amine
CID 170323349
3-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 57355918

Frequently Asked Questions

What is the IUPAC name of 9-[1-bromo-2-methoxy-3-(oxan-2-yloxy)propan-2-yl]purin-6-amine?
The IUPAC name of 9-[1-bromo-2-methoxy-3-(oxan-2-yloxy)propan-2-yl]purin-6-amine (CID 14935378) is 9-[1-bromo-2-methoxy-3-(oxan-2-yloxy)propan-2-yl]purin-6-amine.
What is the SMILES notation for 9-[1-bromo-2-methoxy-3-(oxan-2-yloxy)propan-2-yl]purin-6-amine?
The canonical SMILES for 9-[1-bromo-2-methoxy-3-(oxan-2-yloxy)propan-2-yl]purin-6-amine is COC(CBr)(COC1CCCCO1)n1cnc2c(N)ncnc21.
What is the InChIKey of 9-[1-bromo-2-methoxy-3-(oxan-2-yloxy)propan-2-yl]purin-6-amine?
The InChIKey is BTEGMAFNNWDRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN5O3/c1-21-14(6-15,7-23-10-4-2-3-5-22-10)20-9-19-11-12(16)17-8-18-13(11)20/h8-10H,2-7H2,1H3,(H2,16,17,18).
What are the key properties of 9-[1-bromo-2-methoxy-3-(oxan-2-yloxy)propan-2-yl]purin-6-amine?
9-[1-bromo-2-methoxy-3-(oxan-2-yloxy)propan-2-yl]purin-6-amine has a molecular weight of 386.25 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-bromo-2-methoxy-3-(oxan-2-yloxy)propan-2-yl]purin-6-amine is sourced from PubChem (CID 14935378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).