9-[(1R)-1-[(2R)-oxiran-2-yl]heptyl]purin-6-amine

C14H21N5O — CID 10084791

IUPAC9-[(1R)-1-[(2R)-oxiran-2-yl]heptyl]purin-6-amine
SMILESCCCCCC[C@H]([C@@H]1CO1)n1cnc2c(N)ncnc21
InChIInChI=1S/C14H21N5O/c1-2-3-4-5-6-10(11-7-20-11)19-9-18-12-13(15)16-8-17-14(12)19/h8-11H,2-7H2,1H3,(H2,15,16,17)/t10-,11+/m1/s1
InChIKeyHIIJEQQEISDFSZ-MNOVXSKESA-N
MW275.36 g/mol
LogP2.32
Rot. Bonds7

About 9-[(1R)-1-[(2R)-oxiran-2-yl]heptyl]purin-6-amine

9-[(1R)-1-[(2R)-oxiran-2-yl]heptyl]purin-6-amine (PubChem CID 10084791) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is 9-[(1R)-1-[(2R)-oxiran-2-yl]heptyl]purin-6-amine.

Molecular Properties

Compound Name9-[(1R)-1-[(2R)-oxiran-2-yl]heptyl]purin-6-amine
PubChem CID10084791
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC Name9-[(1R)-1-[(2R)-oxiran-2-yl]heptyl]purin-6-amine
SMILESCCCCCC[C@H]([C@@H]1CO1)n1cnc2c(N)ncnc21
InChIInChI=1S/C14H21N5O/c1-2-3-4-5-6-10(11-7-20-11)19-9-18-12-13(15)16-8-17-14(12)19/h8-11H,2-7H2,1H3,(H2,15,16,17)/t10-,11+/m1/s1
InChIKeyHIIJEQQEISDFSZ-MNOVXSKESA-N
XLogP2.32
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(1R)-1-[(2R)-oxiran-2-yl]heptyl]purin-6-amine?
The IUPAC name of 9-[(1R)-1-[(2R)-oxiran-2-yl]heptyl]purin-6-amine (CID 10084791) is 9-[(1R)-1-[(2R)-oxiran-2-yl]heptyl]purin-6-amine.
What is the SMILES notation for 9-[(1R)-1-[(2R)-oxiran-2-yl]heptyl]purin-6-amine?
The canonical SMILES for 9-[(1R)-1-[(2R)-oxiran-2-yl]heptyl]purin-6-amine is CCCCCC[C@H]([C@@H]1CO1)n1cnc2c(N)ncnc21.
What is the InChIKey of 9-[(1R)-1-[(2R)-oxiran-2-yl]heptyl]purin-6-amine?
The InChIKey is HIIJEQQEISDFSZ-MNOVXSKESA-N. The full InChI is InChI=1S/C14H21N5O/c1-2-3-4-5-6-10(11-7-20-11)19-9-18-12-13(15)16-8-17-14(12)19/h8-11H,2-7H2,1H3,(H2,15,16,17)/t10-,11+/m1/s1.
What are the key properties of 9-[(1R)-1-[(2R)-oxiran-2-yl]heptyl]purin-6-amine?
9-[(1R)-1-[(2R)-oxiran-2-yl]heptyl]purin-6-amine has a molecular weight of 275.36 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R)-1-[(2R)-oxiran-2-yl]heptyl]purin-6-amine is sourced from PubChem (CID 10084791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).