N-benzyl-9-(oxiran-2-yl)purin-6-amine

C14H13N5O — CID 174692063

IUPACN-benzyl-9-(oxiran-2-yl)purin-6-amine
SMILESc1ccc(CNc2ncnc3c2ncn3C2CO2)cc1
InChIInChI=1S/C14H13N5O/c1-2-4-10(5-3-1)6-15-13-12-14(17-8-16-13)19(9-18-12)11-7-20-11/h1-5,8-9,11H,6-7H2,(H,15,16,17)
InChIKeyWOBHQEQIUNUXPD-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.97
Rot. Bonds4

About N-benzyl-9-(oxiran-2-yl)purin-6-amine

N-benzyl-9-(oxiran-2-yl)purin-6-amine (PubChem CID 174692063) has the molecular formula C14H13N5O and a molecular weight of 267.29 g/mol. Its IUPAC name is N-benzyl-9-(oxiran-2-yl)purin-6-amine.

Molecular Properties

Compound NameN-benzyl-9-(oxiran-2-yl)purin-6-amine
PubChem CID174692063
Molecular FormulaC14H13N5O
Molecular Weight267.29 g/mol
Exact Mass267.11
IUPAC NameN-benzyl-9-(oxiran-2-yl)purin-6-amine
SMILESc1ccc(CNc2ncnc3c2ncn3C2CO2)cc1
InChIInChI=1S/C14H13N5O/c1-2-4-10(5-3-1)6-15-13-12-14(17-8-16-13)19(9-18-12)11-7-20-11/h1-5,8-9,11H,6-7H2,(H,15,16,17)
InChIKeyWOBHQEQIUNUXPD-UHFFFAOYSA-N
XLogP1.97
TPSA68.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(5R)-5-[6-(benzylamino)purin-9-yl]oxolan-2-yl]methanol
CID 142470459
3-[6-(benzylamino)purin-9-yl]-1-methylcyclobutan-1-ol
CID 155962940
(1S,2R,3R,5S)-3-amino-5-[6-(benzylamino)purin-9-yl]cyclopentane-1,2-diol
CID 110154351
[(2S,3S)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate
CID 121440976
(2R,3R,4R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 45272391
N-benzyl-9-ethenylpurin-6-amine
CID 14035909
(2R,3S,4R,5R)-2-[6-(benzylamino)purin-9-yl]-3-chloro-5-(hydroxymethyl)oxolane-3,4-diol
CID 175676484
N-benzyl-9-[6-[(4-methylphenyl)methylamino]purin-9-yl]purin-6-amine
CID 66780721
N-benzyl-9-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-amine
CID 135015311
9-[(3aR,4R,6S,6aS)-6-(bromomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzylpurin-6-amine
CID 155906148
N-benzyl-9-prop-2-enylpurin-6-amine
CID 1258251
(2R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol
CID 164787754

Frequently Asked Questions

What is the IUPAC name of N-benzyl-9-(oxiran-2-yl)purin-6-amine?
The IUPAC name of N-benzyl-9-(oxiran-2-yl)purin-6-amine (CID 174692063) is N-benzyl-9-(oxiran-2-yl)purin-6-amine.
What is the SMILES notation for N-benzyl-9-(oxiran-2-yl)purin-6-amine?
The canonical SMILES for N-benzyl-9-(oxiran-2-yl)purin-6-amine is c1ccc(CNc2ncnc3c2ncn3C2CO2)cc1.
What is the InChIKey of N-benzyl-9-(oxiran-2-yl)purin-6-amine?
The InChIKey is WOBHQEQIUNUXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O/c1-2-4-10(5-3-1)6-15-13-12-14(17-8-16-13)19(9-18-12)11-7-20-11/h1-5,8-9,11H,6-7H2,(H,15,16,17).
What are the key properties of N-benzyl-9-(oxiran-2-yl)purin-6-amine?
N-benzyl-9-(oxiran-2-yl)purin-6-amine has a molecular weight of 267.29 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-9-(oxiran-2-yl)purin-6-amine is sourced from PubChem (CID 174692063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).